N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

C31H26FN3O3S — CID 46362433

IUPACN-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(SCc3ccccc3F)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C31H26FN3O3S/c1-34(19-21-8-4-3-5-9-21)29(36)22-12-17-26-28(18-22)33-31(39-20-23-10-6-7-11-27(23)32)35(30(26)37)24-13-15-25(38-2)16-14-24/h3-18H,19-20H2,1-2H3
InChIKeyULBQWJMRFJDUGN-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.10
Rot. Bonds8

About N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 46362433) has the molecular formula C31H26FN3O3S and a molecular weight of 539.63 g/mol. Its IUPAC name is N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID46362433
Molecular FormulaC31H26FN3O3S
Molecular Weight539.63 g/mol
Exact Mass539.17
IUPAC NameN-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(SCc3ccccc3F)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C31H26FN3O3S/c1-34(19-21-8-4-3-5-9-21)29(36)22-12-17-26-28(18-22)33-31(39-20-23-10-6-7-11-27(23)32)35(30(26)37)24-13-15-25(38-2)16-14-24/h3-18H,19-20H2,1-2H3
InChIKeyULBQWJMRFJDUGN-UHFFFAOYSA-N
XLogP6.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362553
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252
N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362500
N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362493
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362558

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (CID 46362433) is N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is COc1ccc(-n2c(SCc3ccccc3F)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is ULBQWJMRFJDUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3S/c1-34(19-21-8-4-3-5-9-21)29(36)22-12-17-26-28(18-22)33-31(39-20-23-10-6-7-11-27(23)32)35(30(26)37)24-13-15-25(38-2)16-14-24/h3-18H,19-20H2,1-2H3.
What are the key properties of N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).