(E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide

C21H14ClN3O2S — CID 12004513

IUPAC(E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIInChI=1S/C21H14ClN3O2S/c22-15-10-7-14(8-11-15)9-12-19(26)24-25-20(18-6-3-13-28-18)23-17-5-2-1-4-16(17)21(25)27/h1-13H,(H,24,26)/b12-9+
InChIKeyXCDLGGSRMPUCTM-FMIVXFBMSA-N
MW407.88 g/mol
LogP4.56
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide (PubChem CID 12004513) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide
PubChem CID12004513
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIInChI=1S/C21H14ClN3O2S/c22-15-10-7-14(8-11-15)9-12-19(26)24-25-20(18-6-3-13-28-18)23-17-5-2-1-4-16(17)21(25)27/h1-13H,(H,24,26)/b12-9+
InChIKeyXCDLGGSRMPUCTM-FMIVXFBMSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide 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-(2-Thienyl)-4(3H)-quinazolinone
CID 135415499
N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
CID 135414635
N-(6-iodo-4-oxo-2-(2-thienyl)(3-hydroquinazolin-3-yl))benzam ide
CID 404716
6-Iodo-3-(phenylamino)-2-(2-thieny)-3H-quinazolin-4-one
CID 404725
N-(4-Oxo-2-thiophen-2-ylmethyl-4H-quinazolin-3-yl)-2-thiophen-2-yl-acetamide
CID 655409
N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]thiophene-2-carboxamide
CID 656220
Thiophene-2-carboxylic acid [3-(4-chloro-benzyl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-yl]-amide
CID 1456592
Thiophene-2-carboxylic acid [3-(4-chloro-benzyl)-4-oxo-2-propyl-3,4-dihydro-quinazolin-6-yl]-amide
CID 1456609
N-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]thiophene-2-carboxamide
CID 1942686
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2440442
3,4-Difluoro-N-(4-oxo-2-thiophen-2-ylmethyl-4H-quinazolin-3-yl)-benzamide
CID 3226447
(2E)-N-(4-oxo-2-thien-2-ylquinazolin-3(4H)-yl)-3-phenylacrylamide
CID 12005336

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide (CID 12004513) is (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide?
The InChIKey is XCDLGGSRMPUCTM-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-15-10-7-14(8-11-15)9-12-19(26)24-25-20(18-6-3-13-28-18)23-17-5-2-1-4-16(17)21(25)27/h1-13H,(H,24,26)/b12-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide has a molecular weight of 407.88 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)prop-2-enamide is sourced from PubChem (CID 12004513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).