2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

C22H17N5O2S — CID 6886795

IUPAC2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/c1cccnc1
InChIInChI=1S/C22H17N5O2S/c28-20(26-24-14-16-7-6-12-23-13-16)15-30-22-25-19-11-5-4-10-18(19)21(29)27(22)17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b24-14+
InChIKeyWYYRLXRNTWEFJD-ZVHZXABRSA-N
MW415.48 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 6886795) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID6886795
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/c1cccnc1
InChIInChI=1S/C22H17N5O2S/c28-20(26-24-14-16-7-6-12-23-13-16)15-30-22-25-19-11-5-4-10-18(19)21(29)27(22)17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b24-14+
InChIKeyWYYRLXRNTWEFJD-ZVHZXABRSA-N
XLogP3.02
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3957106
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133538
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6865416

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (CID 6886795) is 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/c1cccnc1.
What is the InChIKey of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is WYYRLXRNTWEFJD-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H17N5O2S/c28-20(26-24-14-16-7-6-12-23-13-16)15-30-22-25-19-11-5-4-10-18(19)21(29)27(22)17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b24-14+.
What are the key properties of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 415.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 6886795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).