2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid

C17H13FN2O3S — CID 45450700

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid
SMILESCn1c(SCc2cccc(F)c2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C17H13FN2O3S/c1-20-15(21)13-6-5-11(16(22)23)8-14(13)19-17(20)24-9-10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,22,23)
InChIKeyVMHQDLMRCKKJDQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.06
Rot. Bonds4

About 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid

2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid (PubChem CID 45450700) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid
PubChem CID45450700
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid
SMILESCn1c(SCc2cccc(F)c2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C17H13FN2O3S/c1-20-15(21)13-6-5-11(16(22)23)8-14(13)19-17(20)24-9-10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,22,23)
InChIKeyVMHQDLMRCKKJDQ-UHFFFAOYSA-N
XLogP3.06
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
N-[2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-4-methoxybenzamide
CID 3574138
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 46362504
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 46484603
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
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
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid (CID 45450700) is 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid is Cn1c(SCc2cccc(F)c2)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid?
The InChIKey is VMHQDLMRCKKJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-20-15(21)13-6-5-11(16(22)23)8-14(13)19-17(20)24-9-10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid?
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid is sourced from PubChem (CID 45450700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).