3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide

C93H89BrCl4N16O7S5 — CID 167710101

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
SMILESCN(C)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.CN(C)c1ccc(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Br.Nc1nccc2cc(CNC(=O)c3cc(Cl)cs3)ccc12.Nc1nccc2cc(CNC(=O)c3ccc(Cl)s3)ccc12
InChIInChI=1S/C26H26ClN3O2S.C21H25ClN4O2S.C16H14BrN3OS.2C15H12ClN3OS/c1-30(2)20-7-3-18(4-8-20)15-32-16-25-22(27)14-24(33-25)23(31)10-6-17-5-9-21-19(13-17)11-12-29-26(21)28;1-26(2)8-3-9-28-13-19-17(22)11-18(29-19)21(27)25-12-14-4-5-16-15(10-14)6-7-24-20(16)23;1-9-13(17)7-14(22-9)16(21)20-8-10-2-3-12-11(6-10)4-5-19-15(12)18;16-11-6-13(21-8-11)15(20)19-7-9-1-2-12-10(5-9)3-4-18-14(12)17;16-13-4-3-12(21-13)15(20)19-8-9-1-2-11-10(7-9)5-6-18-14(11)17/h3-5,7-9,11-14H,6,10,15-16H2,1-2H3,(H2,28,29);4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,23,24)(H,25,27);2-7H,8H2,1H3,(H2,18,19)(H,20,21);1-6,8H,7H2,(H2,17,18)(H,19,20);1-7H,8H2,(H2,17,18)(H,19,20)
InChIKeyZRTRHLKVFNHTAD-UHFFFAOYSA-N
MW1924.89 g/mol
LogP20.86
Rot. Bonds27

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 167710101) has the molecular formula C93H89BrCl4N16O7S5 and a molecular weight of 1924.89 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
PubChem CID167710101
Molecular FormulaC93H89BrCl4N16O7S5
Molecular Weight1924.89 g/mol
Exact Mass1920.36
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
SMILESCN(C)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.CN(C)c1ccc(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Br.Nc1nccc2cc(CNC(=O)c3cc(Cl)cs3)ccc12.Nc1nccc2cc(CNC(=O)c3ccc(Cl)s3)ccc12
InChIInChI=1S/C26H26ClN3O2S.C21H25ClN4O2S.C16H14BrN3OS.2C15H12ClN3OS/c1-30(2)20-7-3-18(4-8-20)15-32-16-25-22(27)14-24(33-25)23(31)10-6-17-5-9-21-19(13-17)11-12-29-26(21)28;1-26(2)8-3-9-28-13-19-17(22)11-18(29-19)21(27)25-12-14-4-5-16-15(10-14)6-7-24-20(16)23;1-9-13(17)7-14(22-9)16(21)20-8-10-2-3-12-11(6-10)4-5-19-15(12)18;16-11-6-13(21-8-11)15(20)19-7-9-1-2-12-10(5-9)3-4-18-14(12)17;16-13-4-3-12(21-13)15(20)19-8-9-1-2-11-10(7-9)5-6-18-14(11)17/h3-5,7-9,11-14H,6,10,15-16H2,1-2H3,(H2,28,29);4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,23,24)(H,25,27);2-7H,8H2,1H3,(H2,18,19)(H,20,21);1-6,8H,7H2,(H2,17,18)(H,19,20);1-7H,8H2,(H2,17,18)(H,19,20)
InChIKeyZRTRHLKVFNHTAD-UHFFFAOYSA-N
XLogP20.86
TPSA352.96 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.89
LogP ≤ 520.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide (CID 167710101) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide is CN(C)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.CN(C)c1ccc(COCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Br.Nc1nccc2cc(CNC(=O)c3cc(Cl)cs3)ccc12.Nc1nccc2cc(CNC(=O)c3ccc(Cl)s3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is ZRTRHLKVFNHTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S.C21H25ClN4O2S.C16H14BrN3OS.2C15H12ClN3OS/c1-30(2)20-7-3-18(4-8-20)15-32-16-25-22(27)14-24(33-25)23(31)10-6-17-5-9-21-19(13-17)11-12-29-26(21)28;1-26(2)8-3-9-28-13-19-17(22)11-18(29-19)21(27)25-12-14-4-5-16-15(10-14)6-7-24-20(16)23;1-9-13(17)7-14(22-9)16(21)20-8-10-2-3-12-11(6-10)4-5-19-15(12)18;16-11-6-13(21-8-11)15(20)19-7-9-1-2-12-10(5-9)3-4-18-14(12)17;16-13-4-3-12(21-13)15(20)19-8-9-1-2-11-10(7-9)5-6-18-14(11)17/h3-5,7-9,11-14H,6,10,15-16H2,1-2H3,(H2,28,29);4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,23,24)(H,25,27);2-7H,8H2,1H3,(H2,18,19)(H,20,21);1-6,8H,7H2,(H2,17,18)(H,19,20);1-7H,8H2,(H2,17,18)(H,19,20).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 1924.89 g/mol, XLogP of 20.86, 27 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[4-(dimethylamino)phenyl]methoxymethyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-5-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 167710101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).