3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H16Cl2N2O3S2 — CID 16503592

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC(=O)c2ccc(Cl)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H16Cl2N2O3S2/c1-12-9-16(18(29-2)10-14(12)23)26-21(28)13-5-3-4-6-15(13)25-22(26)30-11-17(27)19-7-8-20(24)31-19/h3-10H,11H2,1-2H3
InChIKeyGGCKMKYGORPDAW-UHFFFAOYSA-N
MW491.42 g/mol
LogP6.05
Rot. Bonds6

About 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 16503592) has the molecular formula C22H16Cl2N2O3S2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID16503592
Molecular FormulaC22H16Cl2N2O3S2
Molecular Weight491.42 g/mol
Exact Mass490.00
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC(=O)c2ccc(Cl)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H16Cl2N2O3S2/c1-12-9-16(18(29-2)10-14(12)23)26-21(28)13-5-3-4-6-15(13)25-22(26)30-11-17(27)19-7-8-20(24)31-19/h3-10H,11H2,1-2H3
InChIKeyGGCKMKYGORPDAW-UHFFFAOYSA-N
XLogP6.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 4782023
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
CID 2725505
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163
3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
CID 2595488
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
CID 2568266
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16503573
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 2624336
methyl (2R)-2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 7214507
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815298
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 16503592) is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is COc1cc(Cl)c(C)cc1-n1c(SCC(=O)c2ccc(Cl)s2)nc2ccccc2c1=O.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is GGCKMKYGORPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S2/c1-12-9-16(18(29-2)10-14(12)23)26-21(28)13-5-3-4-6-15(13)25-22(26)30-11-17(27)19-7-8-20(24)31-19/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 491.42 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 16503592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).