N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H17ClN4O5S — CID 46787480

IUPACN-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H17ClN4O5S/c1-13(20(28)24-19-9-8-14(27(30)31)11-17(19)23)33-22-25-18-7-3-2-6-16(18)21(29)26(22)12-15-5-4-10-32-15/h2-11,13H,12H2,1H3,(H,24,28)
InChIKeyKVNKKDCSBQUGAW-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.72
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 46787480) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID46787480
Molecular FormulaC22H17ClN4O5S
Molecular Weight484.92 g/mol
Exact Mass484.06
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H17ClN4O5S/c1-13(20(28)24-19-9-8-14(27(30)31)11-17(19)23)33-22-25-18-7-3-2-6-16(18)21(29)26(22)12-15-5-4-10-32-15/h2-11,13H,12H2,1H3,(H,24,28)
InChIKeyKVNKKDCSBQUGAW-UHFFFAOYSA-N
XLogP4.72
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.72
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-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide 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

2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46623534
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 112780255
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16510962
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490304
N-(2-chloro-5-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16961479
N-[4-[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112776353
N-carbamoyl-2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4818989
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 4818950
(2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 136906180
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 46787480) is N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is KVNKKDCSBQUGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c1-13(20(28)24-19-9-8-14(27(30)31)11-17(19)23)33-22-25-18-7-3-2-6-16(18)21(29)26(22)12-15-5-4-10-32-15/h2-11,13H,12H2,1H3,(H,24,28).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 484.92 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46787480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).