1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C21H18ClNOS — CID 68540204

IUPAC1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1ccc(CSC(=Cc2ccc[nH]2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNOS/c1-15-4-6-16(7-5-15)14-25-20(13-19-3-2-12-23-19)21(24)17-8-10-18(22)11-9-17/h2-13,23H,14H2,1H3
InChIKeyMBIWCONERHYKHB-UHFFFAOYSA-N
MW367.90 g/mol
LogP6.13
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one

1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 68540204) has the molecular formula C21H18ClNOS and a molecular weight of 367.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID68540204
Molecular FormulaC21H18ClNOS
Molecular Weight367.90 g/mol
Exact Mass367.08
IUPAC Name1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1ccc(CSC(=Cc2ccc[nH]2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNOS/c1-15-4-6-16(7-5-15)14-25-20(13-19-3-2-12-23-19)21(24)17-8-10-18(22)11-9-17/h2-13,23H,14H2,1H3
InChIKeyMBIWCONERHYKHB-UHFFFAOYSA-N
XLogP6.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.90
LogP ≤ 56.13
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

1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 68543687
(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52945691
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 68542473
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
CID 68542746
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
CID 68542168
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 68540204) is 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is Cc1ccc(CSC(=Cc2ccc[nH]2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is MBIWCONERHYKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNOS/c1-15-4-6-16(7-5-15)14-25-20(13-19-3-2-12-23-19)21(24)17-8-10-18(22)11-9-17/h2-13,23H,14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 367.90 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 68540204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).