7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one

C21H14Cl2N2O2S2 — CID 16544163

IUPAC7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C21H14Cl2N2O2S2/c1-12-3-2-4-14(9-12)25-20(27)15-6-5-13(22)10-16(15)24-21(25)28-11-17(26)18-7-8-19(23)29-18/h2-10H,11H2,1H3
InChIKeyJKIADESVBITQLK-UHFFFAOYSA-N
MW461.40 g/mol
LogP6.04
Rot. Bonds5

About 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one

7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 16544163) has the molecular formula C21H14Cl2N2O2S2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
PubChem CID16544163
Molecular FormulaC21H14Cl2N2O2S2
Molecular Weight461.40 g/mol
Exact Mass459.99
IUPAC Name7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C21H14Cl2N2O2S2/c1-12-3-2-4-14(9-12)25-20(27)15-6-5-13(22)10-16(15)24-21(25)28-11-17(26)18-7-8-19(23)29-18/h2-10H,11H2,1H3
InChIKeyJKIADESVBITQLK-UHFFFAOYSA-N
XLogP6.04
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one with MolForge

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Related Compounds

2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 8527822
7-chloro-3-(3-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8527823
7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112787006
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 112787008
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 29244888
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 2624336
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16503592
7-chloro-3-(3-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42972283
N-(4-acetamidophenyl)-2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2084367
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one (CID 16544163) is 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is JKIADESVBITQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2S2/c1-12-3-2-4-14(9-12)25-20(27)15-6-5-13(22)10-16(15)24-21(25)28-11-17(26)18-7-8-19(23)29-18/h2-10H,11H2,1H3.
What are the key properties of 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one?
7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 461.40 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 16544163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).