N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H14ClN5O4S — CID 55466148

IUPACN-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H14ClN5O4S/c24-18-10-7-15(11-20(18)29(32)33)26-21(30)13-34-23-27-19-4-2-1-3-17(19)22(31)28(23)16-8-5-14(12-25)6-9-16/h1-11H,13H2,(H,26,30)
InChIKeyIJESZJCNUFXEKR-UHFFFAOYSA-N
MW491.92 g/mol
LogP4.55
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 55466148) has the molecular formula C23H14ClN5O4S and a molecular weight of 491.92 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID55466148
Molecular FormulaC23H14ClN5O4S
Molecular Weight491.92 g/mol
Exact Mass491.05
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H14ClN5O4S/c24-18-10-7-15(11-20(18)29(32)33)26-21(30)13-34-23-27-19-4-2-1-3-17(19)22(31)28(23)16-8-5-14(12-25)6-9-16/h1-11H,13H2,(H,26,30)
InChIKeyIJESZJCNUFXEKR-UHFFFAOYSA-N
XLogP4.55
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3954667
N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23798903
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879407
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6868061
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462
N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531997
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
N-naphthalen-2-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4666942

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 55466148) is N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is N#Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is IJESZJCNUFXEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O4S/c24-18-10-7-15(11-20(18)29(32)33)26-21(30)13-34-23-27-19-4-2-1-3-17(19)22(31)28(23)16-8-5-14(12-25)6-9-16/h1-11H,13H2,(H,26,30).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 491.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 55466148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).