5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile

C94H89Cl4N15O8S5 — CID 167634893

IUPAC5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile
SMILESCC(=O)NCCCNCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.COc1ccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CS(=O)(=O)c1ccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.N#Cc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C25H21ClN4OS.C24H22ClN3O3S2.C24H22ClN3O2S.C21H24ClN5O2S/c26-21-12-23(32-24(21)15-29-14-18-3-1-17(13-27)2-4-18)22(31)8-6-16-5-7-20-19(11-16)9-10-30-25(20)28;1-33(30,31)18-6-4-17(5-7-18)28-14-23-20(25)13-22(32-23)21(29)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;1-30-18-6-4-17(5-7-18)28-14-23-20(25)13-22(31-23)21(29)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;1-13(28)25-7-2-6-24-12-19-17(22)10-18(30-19)21(29)27-11-14-3-4-16-15(9-14)5-8-26-20(16)23/h1-5,7,9-12,29H,6,8,14-15H2,(H2,28,30);2,4-8,10-13,28H,3,9,14H2,1H3,(H2,26,27);2,4-8,10-13,28H,3,9,14H2,1H3,(H2,26,27);3-5,8-10,24H,2,6-7,11-12H2,1H3,(H2,23,26)(H,25,28)(H,27,29)
InChIKeyOIIKYVURMPEEPM-UHFFFAOYSA-N
MW1858.99 g/mol
LogP19.92
Rot. Bonds33

About 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile

5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile (PubChem CID 167634893) has the molecular formula C94H89Cl4N15O8S5 and a molecular weight of 1858.99 g/mol. Its IUPAC name is 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile
PubChem CID167634893
Molecular FormulaC94H89Cl4N15O8S5
Molecular Weight1858.99 g/mol
Exact Mass1855.44
IUPAC Name5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile
SMILESCC(=O)NCCCNCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.COc1ccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CS(=O)(=O)c1ccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.N#Cc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C25H21ClN4OS.C24H22ClN3O3S2.C24H22ClN3O2S.C21H24ClN5O2S/c26-21-12-23(32-24(21)15-29-14-18-3-1-17(13-27)2-4-18)22(31)8-6-16-5-7-20-19(11-16)9-10-30-25(20)28;1-33(30,31)18-6-4-17(5-7-18)28-14-23-20(25)13-22(32-23)21(29)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;1-30-18-6-4-17(5-7-18)28-14-23-20(25)13-22(31-23)21(29)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;1-13(28)25-7-2-6-24-12-19-17(22)10-18(30-19)21(29)27-11-14-3-4-16-15(9-14)5-8-26-20(16)23/h1-5,7,9-12,29H,6,8,14-15H2,(H2,28,30);2,4-8,10-13,28H,3,9,14H2,1H3,(H2,26,27);2,4-8,10-13,28H,3,9,14H2,1H3,(H2,26,27);3-5,8-10,24H,2,6-7,11-12H2,1H3,(H2,23,26)(H,25,28)(H,27,29)
InChIKeyOIIKYVURMPEEPM-UHFFFAOYSA-N
XLogP19.92
TPSA380.33 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001858.99
LogP ≤ 519.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile 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 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile (CID 167634893) is 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile is CC(=O)NCCCNCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.COc1ccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CS(=O)(=O)c1ccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.N#Cc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.
What is the InChIKey of 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile?
The InChIKey is OIIKYVURMPEEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4OS.C24H22ClN3O3S2.C24H22ClN3O2S.C21H24ClN5O2S/c26-21-12-23(32-24(21)15-29-14-18-3-1-17(13-27)2-4-18)22(31)8-6-16-5-7-20-19(11-16)9-10-30-25(20)28;1-33(30,31)18-6-4-17(5-7-18)28-14-23-20(25)13-22(32-23)21(29)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;1-30-18-6-4-17(5-7-18)28-14-23-20(25)13-22(31-23)21(29)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;1-13(28)25-7-2-6-24-12-19-17(22)10-18(30-19)21(29)27-11-14-3-4-16-15(9-14)5-8-26-20(16)23/h1-5,7,9-12,29H,6,8,14-15H2,(H2,28,30);2,4-8,10-13,28H,3,9,14H2,1H3,(H2,26,27);2,4-8,10-13,28H,3,9,14H2,1H3,(H2,26,27);3-5,8-10,24H,2,6-7,11-12H2,1H3,(H2,23,26)(H,25,28)(H,27,29).
What are the key properties of 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile?
5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 1858.99 g/mol, XLogP of 19.92, 33 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetamidopropylamino)methyl]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-chlorothiophene-2-carboxamide;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methoxyanilino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]propan-1-one;4-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 167634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).