6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid

C27H27NO2S — CID 69362800

IUPAC6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2c1c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C27H27NO2S/c1-18-22-23(20-13-7-3-8-14-20)24(21-15-9-4-10-16-21)28(17-19-11-5-2-6-12-19)26(22)31-25(18)27(29)30/h2,4-6,9-12,15-16,20H,3,7-8,13-14,17H2,1H3,(H,29,30)
InChIKeyITLNGWSNLWPKRM-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.47
Rot. Bonds5

About 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid

6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 69362800) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
PubChem CID69362800
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2c1c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C27H27NO2S/c1-18-22-23(20-13-7-3-8-14-20)24(21-15-9-4-10-16-21)28(17-19-11-5-2-6-12-19)26(22)31-25(18)27(29)30/h2,4-6,9-12,15-16,20H,3,7-8,13-14,17H2,1H3,(H,29,30)
InChIKeyITLNGWSNLWPKRM-UHFFFAOYSA-N
XLogP7.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 159029330
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11477599
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232750
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
CID 71485591
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957919
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11432311
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid (CID 69362800) is 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid is Cc1c(C(=O)O)sc2c1c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is ITLNGWSNLWPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-18-22-23(20-13-7-3-8-14-20)24(21-15-9-4-10-16-21)28(17-19-11-5-2-6-12-19)26(22)31-25(18)27(29)30/h2,4-6,9-12,15-16,20H,3,7-8,13-14,17H2,1H3,(H,29,30).
What are the key properties of 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 429.59 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69362800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).