3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

C29H29N3O2S — CID 46362368

IUPAC3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCc1ccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C29H29N3O2S/c1-19-6-8-22(9-7-19)18-35-29-30-26-17-23(27(33)31-12-4-5-13-31)10-11-25(26)28(34)32(29)24-15-20(2)14-21(3)16-24/h6-11,14-17H,4-5,12-13,18H2,1-3H3
InChIKeyIQLDPLVMGDNFAG-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.84
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362368) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
PubChem CID46362368
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCc1ccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C29H29N3O2S/c1-19-6-8-22(9-7-19)18-35-29-30-26-17-23(27(33)31-12-4-5-13-31)10-11-25(26)28(34)32(29)24-15-20(2)14-21(3)16-24/h6-11,14-17H,4-5,12-13,18H2,1-3H3
InChIKeyIQLDPLVMGDNFAG-UHFFFAOYSA-N
XLogP5.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362382
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4058956

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (CID 46362368) is 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is Cc1ccc(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2-c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The InChIKey is IQLDPLVMGDNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-19-6-8-22(9-7-19)18-35-29-30-26-17-23(27(33)31-12-4-5-13-31)10-11-25(26)28(34)32(29)24-15-20(2)14-21(3)16-24/h6-11,14-17H,4-5,12-13,18H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one has a molecular weight of 483.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).