2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal

C17H12N2O2S — CID 135444209

IUPAC2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal
SMILESO=CC(=Cc1ccccc1)Sc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12N2O2S/c20-11-13(10-12-6-2-1-3-7-12)22-17-18-15-9-5-4-8-14(15)16(21)19-17/h1-11H,(H,18,19,21)
InChIKeyAJHMCTYCVAHHCH-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.26
Rot. Bonds4

About 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal

2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal (PubChem CID 135444209) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal.

Molecular Properties

Compound Name2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal
PubChem CID135444209
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal
SMILESO=CC(=Cc1ccccc1)Sc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12N2O2S/c20-11-13(10-12-6-2-1-3-7-12)22-17-18-15-9-5-4-8-14(15)16(21)19-17/h1-11H,(H,18,19,21)
InChIKeyAJHMCTYCVAHHCH-UHFFFAOYSA-N
XLogP3.26
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
CID 135868153
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847750
N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
CID 135449642
2-(2-phenylquinazolin-4-yl)sulfanyl-3H-quinazolin-4-one
CID 135696924
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal?
The IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal (CID 135444209) is 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal.
What is the SMILES notation for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal?
The canonical SMILES for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal is O=CC(=Cc1ccccc1)Sc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal?
The InChIKey is AJHMCTYCVAHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-11-13(10-12-6-2-1-3-7-12)22-17-18-15-9-5-4-8-14(15)16(21)19-17/h1-11H,(H,18,19,21).
What are the key properties of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal?
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal has a molecular weight of 308.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-3-phenylprop-2-enal is sourced from PubChem (CID 135444209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).