2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

C28H27ClFN3O2S — CID 46362022

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCc3ccc(F)cc3Cl)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1
InChIInChI=1S/C28H27ClFN3O2S/c1-16(2)14-31-26(34)19-6-8-23-25(12-19)32-28(36-15-20-5-7-21(30)13-24(20)29)33(27(23)35)22-10-17(3)9-18(4)11-22/h5-13,16H,14-15H2,1-4H3,(H,31,34)
InChIKeyUNOCQGSNIDDDME-UHFFFAOYSA-N
MW524.06 g/mol
LogP6.47
Rot. Bonds7

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46362022) has the molecular formula C28H27ClFN3O2S and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46362022
Molecular FormulaC28H27ClFN3O2S
Molecular Weight524.06 g/mol
Exact Mass523.15
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCc3ccc(F)cc3Cl)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1
InChIInChI=1S/C28H27ClFN3O2S/c1-16(2)14-31-26(34)19-6-8-23-25(12-19)32-28(36-15-20-5-7-21(30)13-24(20)29)33(27(23)35)22-10-17(3)9-18(4)11-22/h5-13,16H,14-15H2,1-4H3,(H,31,34)
InChIKeyUNOCQGSNIDDDME-UHFFFAOYSA-N
XLogP6.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362014
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284279
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361113
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 46361998
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 46361028
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46362022) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is Cc1cc(C)cc(-n2c(SCc3ccc(F)cc3Cl)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is UNOCQGSNIDDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2S/c1-16(2)14-31-26(34)19-6-8-23-25(12-19)32-28(36-15-20-5-7-21(30)13-24(20)29)33(27(23)35)22-10-17(3)9-18(4)11-22/h5-13,16H,14-15H2,1-4H3,(H,31,34).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).