2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide

C22H17ClN4O2S2 — CID 6879273

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H17ClN4O2S2/c1-14-6-11-17(31-14)12-24-26-20(28)13-30-22-25-19-5-3-2-4-18(19)21(29)27(22)16-9-7-15(23)8-10-16/h2-12H,13H2,1H3,(H,26,28)/b24-12+
InChIKeyBBTVCOOBIHREBO-WYMPLXKRSA-N
MW468.99 g/mol
LogP4.65
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6879273) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID6879273
Molecular FormulaC22H17ClN4O2S2
Molecular Weight468.99 g/mol
Exact Mass468.05
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H17ClN4O2S2/c1-14-6-11-17(31-14)12-24-26-20(28)13-30-22-25-19-5-3-2-4-18(19)21(29)27(22)16-9-7-15(23)8-10-16/h2-12H,13H2,1H3,(H,26,28)/b24-12+
InChIKeyBBTVCOOBIHREBO-WYMPLXKRSA-N
XLogP4.65
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.65
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'}

Analyze 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide with MolForge

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Related Compounds

N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6880129
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630204
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6880037
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129296
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6878528
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide (CID 6879273) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is BBTVCOOBIHREBO-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c1-14-6-11-17(31-14)12-24-26-20(28)13-30-22-25-19-5-3-2-4-18(19)21(29)27(22)16-9-7-15(23)8-10-16/h2-12H,13H2,1H3,(H,26,28)/b24-12+.
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 468.99 g/mol, XLogP of 4.65, 6 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)-(5-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6879273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).