N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

C28H26FN3O2S — CID 46361917

IUPACN-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCc1ccccc1CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H26FN3O2S/c1-18-7-2-3-8-20(18)17-35-28-31-25-15-19(26(33)30-22-10-4-5-11-22)13-14-24(25)27(34)32(28)23-12-6-9-21(29)16-23/h2-3,6-9,12-16,22H,4-5,10-11,17H2,1H3,(H,30,33)
InChIKeyLSUKJVIRBURTFU-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.80
Rot. Bonds6

About N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 46361917) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
PubChem CID46361917
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC NameN-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCc1ccccc1CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H26FN3O2S/c1-18-7-2-3-8-20(18)17-35-28-31-25-15-19(26(33)30-22-10-4-5-11-22)13-14-24(25)27(34)32(28)23-12-6-9-21(29)16-23/h2-3,6-9,12-16,22H,4-5,10-11,17H2,1H3,(H,30,33)
InChIKeyLSUKJVIRBURTFU-UHFFFAOYSA-N
XLogP5.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284459
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 46361998
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
N-cyclohexyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42658241
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 27476464

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (CID 46361917) is N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is Cc1ccccc1CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is LSUKJVIRBURTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-18-7-2-3-8-20(18)17-35-28-31-25-15-19(26(33)30-22-10-4-5-11-22)13-14-24(25)27(34)32(28)23-12-6-9-21(29)16-23/h2-3,6-9,12-16,22H,4-5,10-11,17H2,1H3,(H,30,33).
What are the key properties of N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46361917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).