(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C20H16ClNOS — CID 24957802

IUPAC(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc[nH]2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClNOS/c1-14-4-10-18(11-5-14)24-19(13-17-3-2-12-22-17)20(23)15-6-8-16(21)9-7-15/h2-13,22H,1H3/b19-13+
InChIKeyGIAAUCRGWHNYAP-CPNJWEJPSA-N
MW353.87 g/mol
LogP5.99
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 24957802) has the molecular formula C20H16ClNOS and a molecular weight of 353.87 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID24957802
Molecular FormulaC20H16ClNOS
Molecular Weight353.87 g/mol
Exact Mass353.06
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc[nH]2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClNOS/c1-14-4-10-18(11-5-14)24-19(13-17-3-2-12-22-17)20(23)15-6-8-16(21)9-7-15/h2-13,22H,1H3/b19-13+
InChIKeyGIAAUCRGWHNYAP-CPNJWEJPSA-N
XLogP5.99
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.87
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962196
(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962198
(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962919
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one
CID 52944444
2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 2573509
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 52945843
4-Chlorophenyl 2-pyrrolyl ketone
CID 640241
4-chloro-N-[2-(1H-indol-3-ylsulfanyl)ethyl]benzamide
CID 2156385
2-(4-chlorophenyl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3605693
(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 5348747
2-(2-chlorophenyl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3544684
5,6-bis[(4-chlorophenyl)sulfanyl]-1H-indole-4,7-dione
CID 16077517

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 24957802) is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc[nH]2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is GIAAUCRGWHNYAP-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H16ClNOS/c1-14-4-10-18(11-5-14)24-19(13-17-3-2-12-22-17)20(23)15-6-8-16(21)9-7-15/h2-13,22H,1H3/b19-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 353.87 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 24957802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).