3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide

C112H122Cl5N15O12S5 — CID 167557209

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
SMILESCN(C)CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCn4ccnc4)s3)ccc12
InChIInChI=1S/C24H27ClN2O3S.C23H26ClN3O2S.C23H25ClN2O3S.C22H21ClN4O2S.C20H23ClN4O2S/c25-20-14-22(31-23(20)15-30-12-8-16-6-10-29-11-7-16)21(28)4-2-17-1-3-19-18(13-17)5-9-27-24(19)26;24-19-14-21(30-22(19)15-29-12-11-27-9-1-2-10-27)20(28)6-4-16-3-5-18-17(13-16)7-8-26-23(18)25;24-19-12-21(30-22(19)14-29-13-16-6-9-28-10-7-16)20(27)4-2-15-1-3-18-17(11-15)5-8-26-23(18)25;23-18-12-20(30-21(18)13-29-10-9-27-8-7-25-14-27)19(28)4-2-15-1-3-17-16(11-15)5-6-26-22(17)24;1-25(2)7-8-27-12-18-16(21)10-17(28-18)20(26)24-11-13-3-4-15-14(9-13)5-6-23-19(15)22/h1,3,5,9,13-14,16H,2,4,6-8,10-12,15H2,(H2,26,27);3,5,7-8,13-14H,1-2,4,6,9-12,15H2,(H2,25,26);1,3,5,8,11-12,16H,2,4,6-7,9-10,13-14H2,(H2,25,26);1,3,5-8,11-12,14H,2,4,9-10,13H2,(H2,24,26);3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyDDYVSUJFNNBFHT-UHFFFAOYSA-N
MW2207.90 g/mol
LogP24.23
Rot. Bonds43

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide (PubChem CID 167557209) has the molecular formula C112H122Cl5N15O12S5 and a molecular weight of 2207.90 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
PubChem CID167557209
Molecular FormulaC112H122Cl5N15O12S5
Molecular Weight2207.90 g/mol
Exact Mass2203.64
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
SMILESCN(C)CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCn4ccnc4)s3)ccc12
InChIInChI=1S/C24H27ClN2O3S.C23H26ClN3O2S.C23H25ClN2O3S.C22H21ClN4O2S.C20H23ClN4O2S/c25-20-14-22(31-23(20)15-30-12-8-16-6-10-29-11-7-16)21(28)4-2-17-1-3-19-18(13-17)5-9-27-24(19)26;24-19-14-21(30-22(19)15-29-12-11-27-9-1-2-10-27)20(28)6-4-16-3-5-18-17(13-16)7-8-26-23(18)25;24-19-12-21(30-22(19)14-29-13-16-6-9-28-10-7-16)20(27)4-2-15-1-3-18-17(11-15)5-8-26-23(18)25;23-18-12-20(30-21(18)13-29-10-9-27-8-7-25-14-27)19(28)4-2-15-1-3-17-16(11-15)5-6-26-22(17)24;1-25(2)7-8-27-12-18-16(21)10-17(28-18)20(26)24-11-13-3-4-15-14(9-13)5-6-23-19(15)22/h1,3,5,9,13-14,16H,2,4,6-8,10-12,15H2,(H2,26,27);3,5,7-8,13-14H,1-2,4,6,9-12,15H2,(H2,25,26);1,3,5,8,11-12,16H,2,4,6-7,9-10,13-14H2,(H2,25,26);1,3,5-8,11-12,14H,2,4,9-10,13H2,(H2,24,26);3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyDDYVSUJFNNBFHT-UHFFFAOYSA-N
XLogP24.23
TPSA380.84 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.90
LogP ≤ 524.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide (CID 167557209) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide is CN(C)CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCn4ccnc4)s3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
The InChIKey is DDYVSUJFNNBFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S.C23H26ClN3O2S.C23H25ClN2O3S.C22H21ClN4O2S.C20H23ClN4O2S/c25-20-14-22(31-23(20)15-30-12-8-16-6-10-29-11-7-16)21(28)4-2-17-1-3-19-18(13-17)5-9-27-24(19)26;24-19-14-21(30-22(19)15-29-12-11-27-9-1-2-10-27)20(28)6-4-16-3-5-18-17(13-16)7-8-26-23(18)25;24-19-12-21(30-22(19)14-29-13-16-6-9-28-10-7-16)20(27)4-2-15-1-3-18-17(11-15)5-8-26-23(18)25;23-18-12-20(30-21(18)13-29-10-9-27-8-7-25-14-27)19(28)4-2-15-1-3-17-16(11-15)5-6-26-22(17)24;1-25(2)7-8-27-12-18-16(21)10-17(28-18)20(26)24-11-13-3-4-15-14(9-13)5-6-23-19(15)22/h1,3,5,9,13-14,16H,2,4,6-8,10-12,15H2,(H2,26,27);3,5,7-8,13-14H,1-2,4,6,9-12,15H2,(H2,25,26);1,3,5,8,11-12,16H,2,4,6-7,9-10,13-14H2,(H2,25,26);1,3,5-8,11-12,14H,2,4,9-10,13H2,(H2,24,26);3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23)(H,24,26).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide has a molecular weight of 2207.90 g/mol, XLogP of 24.23, 43 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide is sourced from PubChem (CID 167557209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).