3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one

C119H125Cl5N14O14S7 — CID 167543629

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one
SMILESCN1CCC(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CS(=O)(=O)c1cccc(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCCCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCS(=O)(=O)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4ccccn4)s3)ccc12
InChIInChI=1S/C25H23ClN2O4S2.2C24H28ClN3O2S.C23H26ClN3O4S2.C23H20ClN3O2S/c1-34(30,31)19-4-2-3-17(12-19)14-32-15-24-21(26)13-23(33-24)22(29)8-6-16-5-7-20-18(11-16)9-10-28-25(20)27;1-28-10-7-17(8-11-28)14-30-15-23-20(25)13-22(31-23)21(29)5-3-16-2-4-19-18(12-16)6-9-27-24(19)26;25-20-15-22(31-23(20)16-30-13-12-28-10-2-1-3-11-28)21(29)7-5-17-4-6-19-18(14-17)8-9-27-24(19)26;24-19-14-21(32-22(19)15-31-10-7-27-8-11-33(29,30)12-9-27)20(28)4-2-16-1-3-18-17(13-16)5-6-26-23(18)25;24-19-12-21(30-22(19)14-29-13-17-3-1-2-9-26-17)20(28)7-5-15-4-6-18-16(11-15)8-10-27-23(18)25/h2-5,7,9-13H,6,8,14-15H2,1H3,(H2,27,28);2,4,6,9,12-13,17H,3,5,7-8,10-11,14-15H2,1H3,(H2,26,27);4,6,8-9,14-15H,1-3,5,7,10-13,16H2,(H2,26,27);1,3,5-6,13-14H,2,4,7-12,15H2,(H2,25,26);1-4,6,8-12H,5,7,13-14H2,(H2,25,27)
InChIKeyBNACZMKRGNJXFM-UHFFFAOYSA-N
MW2377.13 g/mol
LogP25.08
Rot. Bonds43

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one (PubChem CID 167543629) has the molecular formula C119H125Cl5N14O14S7 and a molecular weight of 2377.13 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one
PubChem CID167543629
Molecular FormulaC119H125Cl5N14O14S7
Molecular Weight2377.13 g/mol
Exact Mass2372.60
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one
SMILESCN1CCC(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CS(=O)(=O)c1cccc(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCCCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCS(=O)(=O)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4ccccn4)s3)ccc12
InChIInChI=1S/C25H23ClN2O4S2.2C24H28ClN3O2S.C23H26ClN3O4S2.C23H20ClN3O2S/c1-34(30,31)19-4-2-3-17(12-19)14-32-15-24-21(26)13-23(33-24)22(29)8-6-16-5-7-20-18(11-16)9-10-28-25(20)27;1-28-10-7-17(8-11-28)14-30-15-23-20(25)13-22(31-23)21(29)5-3-16-2-4-19-18(12-16)6-9-27-24(19)26;25-20-15-22(31-23(20)16-30-13-12-28-10-2-1-3-11-28)21(29)7-5-17-4-6-19-18(14-17)8-9-27-24(19)26;24-19-14-21(32-22(19)15-31-10-7-27-8-11-33(29,30)12-9-27)20(28)4-2-16-1-3-18-17(13-16)5-6-26-23(18)25;24-19-12-21(30-22(19)14-29-13-17-3-1-2-9-26-17)20(28)7-5-15-4-6-18-16(11-15)8-10-27-23(18)25/h2-5,7,9-13H,6,8,14-15H2,1H3,(H2,27,28);2,4,6,9,12-13,17H,3,5,7-8,10-11,14-15H2,1H3,(H2,26,27);4,6,8-9,14-15H,1-3,5,7,10-13,16H2,(H2,26,27);1,3,5-6,13-14H,2,4,7-12,15H2,(H2,25,26);1-4,6,8-12H,5,7,13-14H2,(H2,25,27)
InChIKeyBNACZMKRGNJXFM-UHFFFAOYSA-N
XLogP25.08
TPSA416.94 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002377.13
LogP ≤ 525.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one (CID 167543629) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one is CN1CCC(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CS(=O)(=O)c1cccc(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCCCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCS(=O)(=O)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4ccccn4)s3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one?
The InChIKey is BNACZMKRGNJXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S2.2C24H28ClN3O2S.C23H26ClN3O4S2.C23H20ClN3O2S/c1-34(30,31)19-4-2-3-17(12-19)14-32-15-24-21(26)13-23(33-24)22(29)8-6-16-5-7-20-18(11-16)9-10-28-25(20)27;1-28-10-7-17(8-11-28)14-30-15-23-20(25)13-22(31-23)21(29)5-3-16-2-4-19-18(12-16)6-9-27-24(19)26;25-20-15-22(31-23(20)16-30-13-12-28-10-2-1-3-11-28)21(29)7-5-17-4-6-19-18(14-17)8-9-27-24(19)26;24-19-14-21(32-22(19)15-31-10-7-27-8-11-33(29,30)12-9-27)20(28)4-2-16-1-3-18-17(13-16)5-6-26-23(18)25;24-19-12-21(30-22(19)14-29-13-17-3-1-2-9-26-17)20(28)7-5-15-4-6-18-16(11-15)8-10-27-23(18)25/h2-5,7,9-13H,6,8,14-15H2,1H3,(H2,27,28);2,4,6,9,12-13,17H,3,5,7-8,10-11,14-15H2,1H3,(H2,26,27);4,6,8-9,14-15H,1-3,5,7,10-13,16H2,(H2,26,27);1,3,5-6,13-14H,2,4,7-12,15H2,(H2,25,26);1-4,6,8-12H,5,7,13-14H2,(H2,25,27).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one has a molecular weight of 2377.13 g/mol, XLogP of 25.08, 43 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylpiperidin-4-yl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-methylsulfonylphenyl)methoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-2-ylmethoxymethyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 167543629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).