2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile

C18H14ClN3O2S — CID 2680866

IUPAC2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C18H14ClN3O2S/c1-11-9-15(16(24-2)10-13(11)19)22-17(23)12-5-3-4-6-14(12)21-18(22)25-8-7-20/h3-6,9-10H,8H2,1-2H3
InChIKeyWTCUBBNBAPRLRK-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.97
Rot. Bonds4

About 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile (PubChem CID 2680866) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
PubChem CID2680866
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C18H14ClN3O2S/c1-11-9-15(16(24-2)10-13(11)19)22-17(23)12-5-3-4-6-14(12)21-18(22)25-8-7-20/h3-6,9-10H,8H2,1-2H3
InChIKeyWTCUBBNBAPRLRK-UHFFFAOYSA-N
XLogP3.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]sulfanyl-N,N-dimethylacetamide
CID 4782023
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828
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-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16503592
(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
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-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2651882
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
CID 2725505
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567520

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile (CID 2680866) is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile is COc1cc(Cl)c(C)cc1-n1c(SCC#N)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The InChIKey is WTCUBBNBAPRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-11-9-15(16(24-2)10-13(11)19)22-17(23)12-5-3-4-6-14(12)21-18(22)25-8-7-20/h3-6,9-10H,8H2,1-2H3.
What are the key properties of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile has a molecular weight of 371.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 2680866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).