6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C35H30F3N3O3S2 — CID 24824388

IUPAC6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(-c3ccc4nc(-c5sc(C(F)(F)F)nc5C)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1
InChIInChI=1S/C35H30F3N3O3S2/c1-19-31(46-34(39-19)35(36,37)38)26-14-11-22-16-23(12-13-25(22)40-26)30-29(21-8-4-3-5-9-21)32-27(17-28(45-32)33(42)43)41(30)18-20-7-6-10-24(15-20)44-2/h6-7,10-17,21H,3-5,8-9,18H2,1-2H3,(H,42,43)
InChIKeyHFMHZAHQKMFUST-UHFFFAOYSA-N
MW661.77 g/mol
LogP10.17
Rot. Bonds7

About 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 24824388) has the molecular formula C35H30F3N3O3S2 and a molecular weight of 661.77 g/mol. Its IUPAC name is 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID24824388
Molecular FormulaC35H30F3N3O3S2
Molecular Weight661.77 g/mol
Exact Mass661.17
IUPAC Name6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(-c3ccc4nc(-c5sc(C(F)(F)F)nc5C)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1
InChIInChI=1S/C35H30F3N3O3S2/c1-19-31(46-34(39-19)35(36,37)38)26-14-11-22-16-23(12-13-25(22)40-26)30-29(21-8-4-3-5-9-21)32-27(17-28(45-32)33(42)43)41(30)18-20-7-6-10-24(15-20)44-2/h6-7,10-17,21H,3-5,8-9,18H2,1-2H3,(H,42,43)
InChIKeyHFMHZAHQKMFUST-UHFFFAOYSA-N
XLogP10.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 24824388) is 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is COc1cccc(Cn2c(-c3ccc4nc(-c5sc(C(F)(F)F)nc5C)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)c1.
What is the InChIKey of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is HFMHZAHQKMFUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O3S2/c1-19-31(46-34(39-19)35(36,37)38)26-14-11-22-16-23(12-13-25(22)40-26)30-29(21-8-4-3-5-9-21)32-27(17-28(45-32)33(42)43)41(30)18-20-7-6-10-24(15-20)44-2/h6-7,10-17,21H,3-5,8-9,18H2,1-2H3,(H,42,43).
What are the key properties of 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 661.77 g/mol, XLogP of 10.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[(3-methoxyphenyl)methyl]-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 24824388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).