2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide

C23H17ClN4O3S — CID 6879143

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccco1
InChIInChI=1S/C23H17ClN4O3S/c24-16-9-11-17(12-10-16)28-22(30)19-7-1-2-8-20(19)26-23(28)32-15-21(29)27-25-13-3-5-18-6-4-14-31-18/h1-14H,15H2,(H,27,29)/b5-3+,25-13+
InChIKeyXWNCFBNPKRXXLF-BZCVXYEQSA-N
MW464.93 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide (PubChem CID 6879143) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
PubChem CID6879143
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccco1
InChIInChI=1S/C23H17ClN4O3S/c24-16-9-11-17(12-10-16)28-22(30)19-7-1-2-8-20(19)26-23(28)32-15-21(29)27-25-13-3-5-18-6-4-14-31-18/h1-14H,15H2,(H,27,29)/b5-3+,25-13+
InChIKeyXWNCFBNPKRXXLF-BZCVXYEQSA-N
XLogP4.54
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.54
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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
CID 6880988
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2595050
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6880129
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
CID 6797664
N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3647156
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6880037
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 6879273
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide (CID 6879143) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccco1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
The InChIKey is XWNCFBNPKRXXLF-BZCVXYEQSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c24-16-9-11-17(12-10-16)28-22(30)19-7-1-2-8-20(19)26-23(28)32-15-21(29)27-25-13-3-5-18-6-4-14-31-18/h1-14H,15H2,(H,27,29)/b5-3+,25-13+.
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide has a molecular weight of 464.93 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6879143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).