S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate

C21H14N2O2S — CID 134092715

IUPACS-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate
SMILESO=C(Sc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14N2O2S/c24-19-17-13-7-8-14-18(17)22-21(23(19)16-11-5-2-6-12-16)26-20(25)15-9-3-1-4-10-15/h1-14H
InChIKeyCWQITMHJQWXYNA-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.32
Rot. Bonds3

About S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate

S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate (PubChem CID 134092715) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate
PubChem CID134092715
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC NameS-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate
SMILESO=C(Sc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14N2O2S/c24-19-17-13-7-8-14-18(17)22-21(23(19)16-11-5-2-6-12-16)26-20(25)15-9-3-1-4-10-15/h1-14H
InChIKeyCWQITMHJQWXYNA-UHFFFAOYSA-N
XLogP4.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
N-naphthalen-2-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4666942
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
CID 52997902
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1391462

Frequently Asked Questions

What is the IUPAC name of S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate?
The IUPAC name of S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate (CID 134092715) is S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate.
What is the SMILES notation for S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate?
The canonical SMILES for S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate is O=C(Sc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate?
The InChIKey is CWQITMHJQWXYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c24-19-17-13-7-8-14-18(17)22-21(23(19)16-11-5-2-6-12-16)26-20(25)15-9-3-1-4-10-15/h1-14H.
What are the key properties of S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate?
S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate has a molecular weight of 358.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate is sourced from PubChem (CID 134092715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).