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

C27H26FN3O2S — CID 46361945

IUPAC3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2-c2cccc(F)c2)c1
InChIInChI=1S/C27H26FN3O2S/c1-17(2)15-29-25(32)20-10-11-23-24(13-20)30-27(34-16-19-7-4-6-18(3)12-19)31(26(23)33)22-9-5-8-21(28)14-22/h4-14,17H,15-16H2,1-3H3,(H,29,32)
InChIKeyNLICBIZKHWBNTD-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.51
Rot. Bonds7

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

3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46361945) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46361945
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2-c2cccc(F)c2)c1
InChIInChI=1S/C27H26FN3O2S/c1-17(2)15-29-25(32)20-10-11-23-24(13-20)30-27(34-16-19-7-4-6-18(3)12-19)31(26(23)33)22-9-5-8-21(28)14-22/h4-14,17H,15-16H2,1-3H3,(H,29,32)
InChIKeyNLICBIZKHWBNTD-UHFFFAOYSA-N
XLogP5.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284471
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362022
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
2-[(2-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362014
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284279

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46361945) is 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is Cc1cccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2-c2cccc(F)c2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is NLICBIZKHWBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-17(2)15-29-25(32)20-10-11-23-24(13-20)30-27(34-16-19-7-4-6-18(3)12-19)31(26(23)33)22-9-5-8-21(28)14-22/h4-14,17H,15-16H2,1-3H3,(H,29,32).
What are the key properties of 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46361945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).