(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid

C37H42N2O5S2 — CID 71131156

IUPAC(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(C)c(C2CCCCC2)c(-c2ccc3nc(-c4cc(C)sc4C)ccc3c2)n1CC(=O)C1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C37H42N2O5S2/c1-22(37(41)42)18-33-24(3)35(27-8-6-5-7-9-27)36(39(33)21-34(40)26-14-16-46(43,44)17-15-26)29-11-12-31-28(20-29)10-13-32(38-31)30-19-23(2)45-25(30)4/h10-13,18-20,26-27H,5-9,14-17,21H2,1-4H3,(H,41,42)/b22-18+
InChIKeyBTLMMBGSISETJU-RELWKKBWSA-N
MW658.89 g/mol
LogP8.29
Rot. Bonds8

About (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid

(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid (PubChem CID 71131156) has the molecular formula C37H42N2O5S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid
PubChem CID71131156
Molecular FormulaC37H42N2O5S2
Molecular Weight658.89 g/mol
Exact Mass658.25
IUPAC Name(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(C)c(C2CCCCC2)c(-c2ccc3nc(-c4cc(C)sc4C)ccc3c2)n1CC(=O)C1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C37H42N2O5S2/c1-22(37(41)42)18-33-24(3)35(27-8-6-5-7-9-27)36(39(33)21-34(40)26-14-16-46(43,44)17-15-26)29-11-12-31-28(20-29)10-13-32(38-31)30-19-23(2)45-25(30)4/h10-13,18-20,26-27H,5-9,14-17,21H2,1-4H3,(H,41,42)/b22-18+
InChIKeyBTLMMBGSISETJU-RELWKKBWSA-N
XLogP8.29
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid (CID 71131156) is (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1c(C)c(C2CCCCC2)c(-c2ccc3nc(-c4cc(C)sc4C)ccc3c2)n1CC(=O)C1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is BTLMMBGSISETJU-RELWKKBWSA-N. The full InChI is InChI=1S/C37H42N2O5S2/c1-22(37(41)42)18-33-24(3)35(27-8-6-5-7-9-27)36(39(33)21-34(40)26-14-16-46(43,44)17-15-26)29-11-12-31-28(20-29)10-13-32(38-31)30-19-23(2)45-25(30)4/h10-13,18-20,26-27H,5-9,14-17,21H2,1-4H3,(H,41,42)/b22-18+.
What are the key properties of (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 658.89 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71131156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).