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

C32H30FN3O3S — CID 59669927

IUPAC6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc3nc(-c4cccc(F)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C32H30FN3O3S/c1-35(2)28(37)18-36-26-17-27(32(38)39)40-31(26)29(19-7-4-3-5-8-19)30(36)22-12-14-25-21(15-22)11-13-24(34-25)20-9-6-10-23(33)16-20/h6,9-17,19H,3-5,7-8,18H2,1-2H3,(H,38,39)
InChIKeyHPROGJVGFGSBTB-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.56
Rot. Bonds6

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

6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669927) has the molecular formula C32H30FN3O3S and a molecular weight of 555.68 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID59669927
Molecular FormulaC32H30FN3O3S
Molecular Weight555.68 g/mol
Exact Mass555.20
IUPAC Name6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc3nc(-c4cccc(F)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C32H30FN3O3S/c1-35(2)28(37)18-36-26-17-27(32(38)39)40-31(26)29(19-7-4-3-5-8-19)30(36)22-12-14-25-21(15-22)11-13-24(34-25)20-9-6-10-23(33)16-20/h6,9-17,19H,3-5,7-8,18H2,1-2H3,(H,38,39)
InChIKeyHPROGJVGFGSBTB-UHFFFAOYSA-N
XLogP7.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669927) is 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccc3nc(-c4cccc(F)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is HPROGJVGFGSBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O3S/c1-35(2)28(37)18-36-26-17-27(32(38)39)40-31(26)29(19-7-4-3-5-8-19)30(36)22-12-14-25-21(15-22)11-13-24(34-25)20-9-6-10-23(33)16-20/h6,9-17,19H,3-5,7-8,18H2,1-2H3,(H,38,39).
What are the key properties of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).