4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one

C22H18ClNO2S — CID 158226895

IUPAC4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCC(=O)Cc1cc(-c2cc3c(s2)C(=O)CCC3c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C22H18ClNO2S/c1-13(25)10-17-11-15(8-9-24-17)21-12-19-18(6-7-20(26)22(19)27-21)14-2-4-16(23)5-3-14/h2-5,8-9,11-12,18H,6-7,10H2,1H3
InChIKeyVWDUCHAJCKIPLN-UHFFFAOYSA-N
MW395.91 g/mol
LogP5.70
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one

4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 158226895) has the molecular formula C22H18ClNO2S and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID158226895
Molecular FormulaC22H18ClNO2S
Molecular Weight395.91 g/mol
Exact Mass395.07
IUPAC Name4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCC(=O)Cc1cc(-c2cc3c(s2)C(=O)CCC3c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C22H18ClNO2S/c1-13(25)10-17-11-15(8-9-24-17)21-12-19-18(6-7-20(26)22(19)27-21)14-2-4-16(23)5-3-14/h2-5,8-9,11-12,18H,6-7,10H2,1H3
InChIKeyVWDUCHAJCKIPLN-UHFFFAOYSA-N
XLogP5.70
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one with MolForge

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Related Compounds

1-[3-(4-Chloro-phenyl)-thieno[2,3-b]pyridin-2-yl]-2-(4-fluoro-phenyl)-ethanone
CID 16202224
N-[3-[(4-chlorophenyl)-oxomethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-pyridinecarboxamide
CID 3134270
5-(5-((4-chlorobenzylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418174
8-Chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione
CID 127026850
(2-Chlorophenyl)-[3-(2-chloro-4-pyridinyl)thiophen-2-yl]methanone
CID 145992591
(4-Chlorophenyl)[5-morpholino-4-(2-pyridinyl)-2-thienyl]methanone
CID 1485938
(2-Amino-5-pyridin-4-ylthiophen-3-yl)-(4-chlorophenyl)methanone
CID 46939634
[2-Amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 73058247
[2-Amino-4-(2,2-dimethylpropyl)-5-pyridin-3-ylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 73058248
[2-Amino-4-(2,2-dimethylpropyl)-5-pyridin-2-ylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 73058249
(4-Chlorophenyl)-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]methanone
CID 118708386
1-[3-(4-Chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone
CID 23585262

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one (CID 158226895) is 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one is CC(=O)Cc1cc(-c2cc3c(s2)C(=O)CCC3c2ccc(Cl)cc2)ccn1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is VWDUCHAJCKIPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S/c1-13(25)10-17-11-15(8-9-24-17)21-12-19-18(6-7-20(26)22(19)27-21)14-2-4-16(23)5-3-14/h2-5,8-9,11-12,18H,6-7,10H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 395.91 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 158226895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).