6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C33H32N2O2S — CID 143611877

IUPAC6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESC=C(C)Cn1c(-c2ccc3nc(-c4cccc(C)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C33H32N2O2S/c1-20(2)19-35-28-18-29(33(36)37)38-32(28)30(22-9-5-4-6-10-22)31(35)25-13-15-27-24(17-25)12-14-26(34-27)23-11-7-8-21(3)16-23/h7-8,11-18,22H,1,4-6,9-10,19H2,2-3H3,(H,36,37)
InChIKeyFGBVAHGCVZHUAZ-UHFFFAOYSA-N
MW520.70 g/mol
LogP9.22
Rot. Bonds6

About 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 143611877) has the molecular formula C33H32N2O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID143611877
Molecular FormulaC33H32N2O2S
Molecular Weight520.70 g/mol
Exact Mass520.22
IUPAC Name6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESC=C(C)Cn1c(-c2ccc3nc(-c4cccc(C)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C33H32N2O2S/c1-20(2)19-35-28-18-29(33(36)37)38-32(28)30(22-9-5-4-6-10-22)31(35)25-13-15-27-24(17-25)12-14-26(34-27)23-11-7-8-21(3)16-23/h7-8,11-18,22H,1,4-6,9-10,19H2,2-3H3,(H,36,37)
InChIKeyFGBVAHGCVZHUAZ-UHFFFAOYSA-N
XLogP9.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 143611877) is 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid is C=C(C)Cn1c(-c2ccc3nc(-c4cccc(C)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is FGBVAHGCVZHUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2S/c1-20(2)19-35-28-18-29(33(36)37)38-32(28)30(22-9-5-4-6-10-22)31(35)25-13-15-27-24(17-25)12-14-26(34-27)23-11-7-8-21(3)16-23/h7-8,11-18,22H,1,4-6,9-10,19H2,2-3H3,(H,36,37).
What are the key properties of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 520.70 g/mol, XLogP of 9.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).