3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C33H34ClN3O3S3 — CID 70960198

IUPAC3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccc(S(=O)(=O)n4c(C)ccc4C)s3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C33H34ClN3O3S3/c1-21-11-12-22(2)37(21)43(39,40)30-18-17-28(41-30)24-8-6-7-23(19-24)20-36(26-15-13-25(35-3)14-16-26)33(38)32-31(34)27-9-4-5-10-29(27)42-32/h4-12,17-19,25-26,35H,13-16,20H2,1-3H3
InChIKeyYRSSJGYCYZMPRP-UHFFFAOYSA-N
MW652.31 g/mol
LogP8.11
Rot. Bonds8

About 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 70960198) has the molecular formula C33H34ClN3O3S3 and a molecular weight of 652.31 g/mol. Its IUPAC name is 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID70960198
Molecular FormulaC33H34ClN3O3S3
Molecular Weight652.31 g/mol
Exact Mass651.15
IUPAC Name3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccc(S(=O)(=O)n4c(C)ccc4C)s3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C33H34ClN3O3S3/c1-21-11-12-22(2)37(21)43(39,40)30-18-17-28(41-30)24-8-6-7-23(19-24)20-36(26-15-13-25(35-3)14-16-26)33(38)32-31(34)27-9-4-5-10-29(27)42-32/h4-12,17-19,25-26,35H,13-16,20H2,1-3H3
InChIKeyYRSSJGYCYZMPRP-UHFFFAOYSA-N
XLogP8.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.31
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 70960194
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 142391879
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 67585507
3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73330721
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791
3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine
CID 142391870
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479968
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 70960198) is 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccc(S(=O)(=O)n4c(C)ccc4C)s3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YRSSJGYCYZMPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O3S3/c1-21-11-12-22(2)37(21)43(39,40)30-18-17-28(41-30)24-8-6-7-23(19-24)20-36(26-15-13-25(35-3)14-16-26)33(38)32-31(34)27-9-4-5-10-29(27)42-32/h4-12,17-19,25-26,35H,13-16,20H2,1-3H3.
What are the key properties of 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 652.31 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70960198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).