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

C20H21NO2S — CID 11163587

IUPAC6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKeyBNIGSPMLDODEAJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.65
Rot. Bonds3

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

6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11163587) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11163587
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKeyBNIGSPMLDODEAJ-UHFFFAOYSA-N
XLogP5.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Methylthiophen-2-yl)quinoline-4-carboxylic acid
CID 673714
2-(5-Ethylthiophen-2-yl)quinoline-4-carboxylic acid
CID 753050
3-[1-[3-(methoxycarbonyl)phenyl]-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 1317731
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

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 11163587) is 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is BNIGSPMLDODEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23).
What are the key properties of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11163587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).