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

C26H25NO2S — CID 11165933

IUPAC4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C26H25NO2S/c28-26(29)22-16-21-25(30-22)23(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)27(21)17-18-10-4-1-5-11-18/h1,3-5,8-11,14-16,19H,2,6-7,12-13,17H2,(H,28,29)
InChIKeyPIJIZWLIYOYKMH-UHFFFAOYSA-N
MW415.56 g/mol
LogP7.16
Rot. Bonds5

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

4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11165933) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11165933
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC Name4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C26H25NO2S/c28-26(29)22-16-21-25(30-22)23(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)27(21)17-18-10-4-1-5-11-18/h1,3-5,8-11,14-16,19H,2,6-7,12-13,17H2,(H,28,29)
InChIKeyPIJIZWLIYOYKMH-UHFFFAOYSA-N
XLogP7.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(3-thienyl)indole-6-carboxylic acid
CID 10001609
4-Cyclohexyl-6-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[2,3-b]pyrrole-2-carboxylic acid
CID 11177350
6-cyclohexyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11370785
6-Cyclohexyl-4-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11418422
13-Cyclohexyl-6-[(3S)-1-isopropylpyrrolidin-3-yl]-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[2,1-a][2,5]benzodiazocine-11-carboxylic acid
CID 15947331
18-cyclohexyl-9-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid
CID 15947738
8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid
CID 2060232
4-(4-tert-butylbenzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 1448028
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-thienyl)indole-6-carboxylic acid
CID 11429783
2-(Benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]indole-6-carboxylic acid
CID 46232637
6-Cyclohexyl-4-[2-[(1-isopropylpyrrolidin-3-yl)-methyl-amino]-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774009

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 11165933) is 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is PIJIZWLIYOYKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S/c28-26(29)22-16-21-25(30-22)23(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)27(21)17-18-10-4-1-5-11-18/h1,3-5,8-11,14-16,19H,2,6-7,12-13,17H2,(H,28,29).
What are the key properties of 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 415.56 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-cyclohexyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11165933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).