N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide

C91H96Cl4N18O8S4 — CID 167666015

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
SMILESCN(C)CCCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccccn4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCn4cccn4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S.C23H24ClN5O2S.C22H22ClN5O2S.C22H27ClN4O2S/c25-20-13-21(32-22(20)15-31-11-3-5-18-4-1-2-9-27-18)24(30)29-14-16-6-7-19-17(12-16)8-10-28-23(19)26;1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25;23-18-12-19(31-20(18)14-30-10-2-9-28-8-1-6-27-28)22(29)26-13-15-3-4-17-16(11-15)5-7-25-21(17)24;1-27(2)9-3-4-10-29-14-20-18(23)12-19(30-20)22(28)26-13-15-5-6-17-16(11-15)7-8-25-21(17)24/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H2,26,28)(H,29,30);4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30);1,3-8,11-12H,2,9-10,13-14H2,(H2,24,25)(H,26,29);5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeySQOCNPSDJVWDNY-UHFFFAOYSA-N
MW1839.97 g/mol
LogP17.94
Rot. Bonds37

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide (PubChem CID 167666015) has the molecular formula C91H96Cl4N18O8S4 and a molecular weight of 1839.97 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
PubChem CID167666015
Molecular FormulaC91H96Cl4N18O8S4
Molecular Weight1839.97 g/mol
Exact Mass1836.53
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
SMILESCN(C)CCCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccccn4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCn4cccn4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S.C23H24ClN5O2S.C22H22ClN5O2S.C22H27ClN4O2S/c25-20-13-21(32-22(20)15-31-11-3-5-18-4-1-2-9-27-18)24(30)29-14-16-6-7-19-17(12-16)8-10-28-23(19)26;1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25;23-18-12-19(31-20(18)14-30-10-2-9-28-8-1-6-27-28)22(29)26-13-15-3-4-17-16(11-15)5-7-25-21(17)24;1-27(2)9-3-4-10-29-14-20-18(23)12-19(30-20)22(28)26-13-15-5-6-17-16(11-15)7-8-25-21(17)24/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H2,26,28)(H,29,30);4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30);1,3-8,11-12H,2,9-10,13-14H2,(H2,24,25)(H,26,29);5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeySQOCNPSDJVWDNY-UHFFFAOYSA-N
XLogP17.94
TPSA360.73 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.97
LogP ≤ 517.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)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 N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide (CID 167666015) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide is CN(C)CCCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Cn1cc(CCCOCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)cn1.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccccn4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCn4cccn4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
The InChIKey is SQOCNPSDJVWDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S.C23H24ClN5O2S.C22H22ClN5O2S.C22H27ClN4O2S/c25-20-13-21(32-22(20)15-31-11-3-5-18-4-1-2-9-27-18)24(30)29-14-16-6-7-19-17(12-16)8-10-28-23(19)26;1-29-13-16(12-28-29)3-2-8-31-14-21-19(24)10-20(32-21)23(30)27-11-15-4-5-18-17(9-15)6-7-26-22(18)25;23-18-12-19(31-20(18)14-30-10-2-9-28-8-1-6-27-28)22(29)26-13-15-3-4-17-16(11-15)5-7-25-21(17)24;1-27(2)9-3-4-10-29-14-20-18(23)12-19(30-20)22(28)26-13-15-5-6-17-16(11-15)7-8-25-21(17)24/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H2,26,28)(H,29,30);4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H2,25,26)(H,27,30);1,3-8,11-12H,2,9-10,13-14H2,(H2,24,25)(H,26,29);5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,24,25)(H,26,28).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide has a molecular weight of 1839.97 g/mol, XLogP of 17.94, 37 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(1-methylpyrazol-4-yl)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyrazol-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 167666015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).