6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C31H27FN2O2S — CID 25031726

IUPAC6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(-c3ccccc3F)cc1)n2Cc1ccncc1
InChIInChI=1S/C31H27FN2O2S/c32-25-9-5-4-8-24(25)21-10-12-23(13-11-21)29-28(22-6-2-1-3-7-22)30-26(18-27(37-30)31(35)36)34(29)19-20-14-16-33-17-15-20/h4-5,8-18,22H,1-3,6-7,19H2,(H,35,36)
InChIKeyXWGXJUMOLLTFOF-UHFFFAOYSA-N
MW510.63 g/mol
LogP8.37
Rot. Bonds6

About 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031726) has the molecular formula C31H27FN2O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID25031726
Molecular FormulaC31H27FN2O2S
Molecular Weight510.63 g/mol
Exact Mass510.18
IUPAC Name6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(-c3ccccc3F)cc1)n2Cc1ccncc1
InChIInChI=1S/C31H27FN2O2S/c32-25-9-5-4-8-24(25)21-10-12-23(13-11-21)29-28(22-6-2-1-3-7-22)30-26(18-27(37-30)31(35)36)34(29)19-20-14-16-33-17-15-20/h4-5,8-18,22H,1-3,6-7,19H2,(H,35,36)
InChIKeyXWGXJUMOLLTFOF-UHFFFAOYSA-N
XLogP8.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
3-(2-Pyridinyl)-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 1486480
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
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
3-Phenyl-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 3751878
6-Cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylate
CID 72199426
4-Benzyl-6-cyclohexyl-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11165933
3-[(Benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11167709
6-Cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11203463
6-Cyclohexyl-4-(2-{methyl[(1-methylpiperidin-3-yl)methyl]amino}-2-oxoethyl)-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11204358

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031726) is 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(-c3ccccc3F)cc1)n2Cc1ccncc1.
What is the InChIKey of 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is XWGXJUMOLLTFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O2S/c32-25-9-5-4-8-24(25)21-10-12-23(13-11-21)29-28(22-6-2-1-3-7-22)30-26(18-27(37-30)31(35)36)34(29)19-20-14-16-33-17-15-20/h4-5,8-18,22H,1-3,6-7,19H2,(H,35,36).
What are the key properties of 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 8.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).