4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid

C19H19NO2S — CID 11301804

IUPAC4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2s1
InChIInChI=1S/C19H19NO2S/c21-19(22)15-11-14-16(12-7-3-1-4-8-12)17(20-18(14)23-15)13-9-5-2-6-10-13/h2,5-6,9-12,20H,1,3-4,7-8H2,(H,21,22)
InChIKeyVLNRFOBEOKWKKS-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.64
Rot. Bonds3

About 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid

4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 11301804) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid
PubChem CID11301804
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2s1
InChIInChI=1S/C19H19NO2S/c21-19(22)15-11-14-16(12-7-3-1-4-8-12)17(20-18(14)23-15)13-9-5-2-6-10-13/h2,5-6,9-12,20H,1,3-4,7-8H2,(H,21,22)
InChIKeyVLNRFOBEOKWKKS-UHFFFAOYSA-N
XLogP5.64
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 10521602
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
2-formyl-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
CID 12257201
6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11199926
3-[(benzylamino)methyl]-6-cyclohexyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774015
6-cyclohexyl-5-(4-fluorophenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 57571408
6-cyclohexyl-5-(3-fluorophenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 57571417
2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
CID 138490693
4-(4-fluorobenzoyl)-3-methyl-6H-thieno[2,3-b]pyrrole-2,5-dicarboxylic acid
CID 140343309
fluoro 3-phenyl-6H-thieno[2,3-b]pyrrole-5-carboxylate
CID 143604967
methyl 4,5-dimethyl-6H-thieno[2,3-b]pyrrole-2-carboxylate
CID 57336941

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid (CID 11301804) is 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2s1.
What is the InChIKey of 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is VLNRFOBEOKWKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-19(22)15-11-14-16(12-7-3-1-4-8-12)17(20-18(14)23-15)13-9-5-2-6-10-13/h2,5-6,9-12,20H,1,3-4,7-8H2,(H,21,22).
What are the key properties of 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11301804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).