2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

C27H24ClN3O3S — CID 46362412

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3cc(C(=O)N4CCCC4)ccc3c2=O)cc1
InChIInChI=1S/C27H24ClN3O3S/c1-34-22-11-9-21(10-12-22)31-26(33)23-13-6-19(25(32)30-14-2-3-15-30)16-24(23)29-27(31)35-17-18-4-7-20(28)8-5-18/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyRGLZSOLPICEYIU-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.58
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362412) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
PubChem CID46362412
Molecular FormulaC27H24ClN3O3S
Molecular Weight506.03 g/mol
Exact Mass505.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3cc(C(=O)N4CCCC4)ccc3c2=O)cc1
InChIInChI=1S/C27H24ClN3O3S/c1-34-22-11-9-21(10-12-22)31-26(33)23-13-6-19(25(32)30-14-2-3-15-30)16-24(23)29-27(31)35-17-18-4-7-20(28)8-5-18/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyRGLZSOLPICEYIU-UHFFFAOYSA-N
XLogP5.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (CID 46362412) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is COc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3cc(C(=O)N4CCCC4)ccc3c2=O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The InChIKey is RGLZSOLPICEYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-34-22-11-9-21(10-12-22)31-26(33)23-13-6-19(25(32)30-14-2-3-15-30)16-24(23)29-27(31)35-17-18-4-7-20(28)8-5-18/h4-13,16H,2-3,14-15,17H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one has a molecular weight of 506.03 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).