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

C37H31F3N2O4S — CID 24824261

IUPAC6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(-c3ccc4nc(-c5cccc(OC(F)(F)F)c5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1
InChIInChI=1S/C37H31F3N2O4S/c1-45-27-11-5-7-22(17-27)21-42-31-20-32(36(43)44)47-35(31)33(23-8-3-2-4-9-23)34(42)26-14-16-30-25(18-26)13-15-29(41-30)24-10-6-12-28(19-24)46-37(38,39)40/h5-7,10-20,23H,2-4,8-9,21H2,1H3,(H,43,44)
InChIKeyGSHZWLUVEBAARC-UHFFFAOYSA-N
MW656.73 g/mol
LogP10.29
Rot. Bonds8

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

6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 24824261) has the molecular formula C37H31F3N2O4S and a molecular weight of 656.73 g/mol. Its IUPAC name is 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID24824261
Molecular FormulaC37H31F3N2O4S
Molecular Weight656.73 g/mol
Exact Mass656.20
IUPAC Name6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(-c3ccc4nc(-c5cccc(OC(F)(F)F)c5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1
InChIInChI=1S/C37H31F3N2O4S/c1-45-27-11-5-7-22(17-27)21-42-31-20-32(36(43)44)47-35(31)33(23-8-3-2-4-9-23)34(42)26-14-16-30-25(18-26)13-15-29(41-30)24-10-6-12-28(19-24)46-37(38,39)40/h5-7,10-20,23H,2-4,8-9,21H2,1H3,(H,43,44)
InChIKeyGSHZWLUVEBAARC-UHFFFAOYSA-N
XLogP10.29
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 24824261) is 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is COc1cccc(Cn2c(-c3ccc4nc(-c5cccc(OC(F)(F)F)c5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1.
What is the InChIKey of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is GSHZWLUVEBAARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O4S/c1-45-27-11-5-7-22(17-27)21-42-31-20-32(36(43)44)47-35(31)33(23-8-3-2-4-9-23)34(42)26-14-16-30-25(18-26)13-15-29(41-30)24-10-6-12-28(19-24)46-37(38,39)40/h5-7,10-20,23H,2-4,8-9,21H2,1H3,(H,43,44).
What are the key properties of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 656.73 g/mol, XLogP of 10.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 24824261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).