6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C36H31FN2O3S — CID 24824693

IUPAC6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(-c3ccc4nc(-c5ccc(F)cc5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1
InChIInChI=1S/C36H31FN2O3S/c1-42-28-9-5-6-22(18-28)21-39-31-20-32(36(40)41)43-35(31)33(24-7-3-2-4-8-24)34(39)26-13-17-30-25(19-26)12-16-29(38-30)23-10-14-27(37)15-11-23/h5-6,9-20,24H,2-4,7-8,21H2,1H3,(H,40,41)
InChIKeyXNANDPSEQKGRNG-UHFFFAOYSA-N
MW590.72 g/mol
LogP9.53
Rot. Bonds7

About 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 24824693) has the molecular formula C36H31FN2O3S and a molecular weight of 590.72 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID24824693
Molecular FormulaC36H31FN2O3S
Molecular Weight590.72 g/mol
Exact Mass590.20
IUPAC Name6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(-c3ccc4nc(-c5ccc(F)cc5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1
InChIInChI=1S/C36H31FN2O3S/c1-42-28-9-5-6-22(18-28)21-39-31-20-32(36(40)41)43-35(31)33(24-7-3-2-4-8-24)34(39)26-13-17-30-25(19-26)12-16-29(38-30)23-10-14-27(37)15-11-23/h5-6,9-20,24H,2-4,7-8,21H2,1H3,(H,40,41)
InChIKeyXNANDPSEQKGRNG-UHFFFAOYSA-N
XLogP9.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 24824693) is 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid is COc1cccc(Cn2c(-c3ccc4nc(-c5ccc(F)cc5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1.
What is the InChIKey of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is XNANDPSEQKGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O3S/c1-42-28-9-5-6-22(18-28)21-39-31-20-32(36(40)41)43-35(31)33(24-7-3-2-4-8-24)34(39)26-13-17-30-25(19-26)12-16-29(38-30)23-10-14-27(37)15-11-23/h5-6,9-20,24H,2-4,7-8,21H2,1H3,(H,40,41).
What are the key properties of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 9.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 24824693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).