7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H23ClN4O2S — CID 112787006

IUPAC7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(SCC(=O)N3CCN(C)CC3)nc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C22H23ClN4O2S/c1-15-4-3-5-17(12-15)27-21(29)18-7-6-16(23)13-19(18)24-22(27)30-14-20(28)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyHDLZAMKSGYWMGQ-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.21
Rot. Bonds4

About 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 112787006) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID112787006
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(SCC(=O)N3CCN(C)CC3)nc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C22H23ClN4O2S/c1-15-4-3-5-17(12-15)27-21(29)18-7-6-16(23)13-19(18)24-22(27)30-14-20(28)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyHDLZAMKSGYWMGQ-UHFFFAOYSA-N
XLogP3.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
CID 16544163
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 112787008
7-chloro-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2086414
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
7-chloro-3-(3-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42972283
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 29244888
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
7-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-pentylquinazolin-4-one
CID 84603704

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 112787006) is 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is Cc1cccc(-n2c(SCC(=O)N3CCN(C)CC3)nc3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is HDLZAMKSGYWMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-15-4-3-5-17(12-15)27-21(29)18-7-6-16(23)13-19(18)24-22(27)30-14-20(28)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 442.97 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 112787006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).