N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H17ClN4O5S — CID 23879602

IUPACN-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17ClN4O5S/c1-33-16-6-4-5-14(11-16)27-22(30)17-7-2-3-8-19(17)26-23(27)34-13-21(29)25-20-12-15(28(31)32)9-10-18(20)24/h2-12H,13H2,1H3,(H,25,29)
InChIKeyCCBNJKQPZHUOIN-UHFFFAOYSA-N
MW496.93 g/mol
LogP4.69
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 23879602) has the molecular formula C23H17ClN4O5S and a molecular weight of 496.93 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID23879602
Molecular FormulaC23H17ClN4O5S
Molecular Weight496.93 g/mol
Exact Mass496.06
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17ClN4O5S/c1-33-16-6-4-5-14(11-16)27-22(30)17-7-2-3-8-19(17)26-23(27)34-13-21(29)25-20-12-15(28(31)32)9-10-18(20)24/h2-12H,13H2,1H3,(H,25,29)
InChIKeyCCBNJKQPZHUOIN-UHFFFAOYSA-N
XLogP4.69
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.69
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'}

Analyze N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2417361
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
CID 3470076
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4848126
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6868061
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
N-(3,5-dichlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1393055
4-[[2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 27905509
N-[4-(diethylamino)phenyl]-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533093
N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 55482571
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 23879602) is N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CCBNJKQPZHUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O5S/c1-33-16-6-4-5-14(11-16)27-22(30)17-7-2-3-8-19(17)26-23(27)34-13-21(29)25-20-12-15(28(31)32)9-10-18(20)24/h2-12H,13H2,1H3,(H,25,29).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 496.93 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23879602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).