6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C30H32N2O4S — CID 11432311

IUPAC6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C30H32N2O4S/c1-31(2)26(33)18-32-24-17-25(30(34)35)37-29(24)27(21-11-7-4-8-12-21)28(32)22-13-15-23(16-14-22)36-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18-19H2,1-2H3,(H,34,35)
InChIKeyKQDWGLXDLHNDBI-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.78
Rot. Bonds8

About 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11432311) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11432311
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Name6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C30H32N2O4S/c1-31(2)26(33)18-32-24-17-25(30(34)35)37-29(24)27(21-11-7-4-8-12-21)28(32)22-13-15-23(16-14-22)36-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18-19H2,1-2H3,(H,34,35)
InChIKeyKQDWGLXDLHNDBI-UHFFFAOYSA-N
XLogP6.78
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
CID 159955283
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11408757
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 159029330
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669927
3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 142999593
5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11249722
3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11387694
4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 69363734
3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11376065
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11432311) is 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is KQDWGLXDLHNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-31(2)26(33)18-32-24-17-25(30(34)35)37-29(24)27(21-11-7-4-8-12-21)28(32)22-13-15-23(16-14-22)36-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18-19H2,1-2H3,(H,34,35).
What are the key properties of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 516.66 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11432311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).