4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide

C25H22N4O2S — CID 135525389

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccsc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-3-11-29(15-18-4-9-23-22(13-18)25(31)28-17(2)27-23)21-7-5-20(6-8-21)24(30)26-14-19-10-12-32-16-19/h1,4-10,12-13,16H,11,14-15H2,2H3,(H,26,30)(H,27,28,31)
InChIKeyMUWVVWNSKUNFLS-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.86
Rot. Bonds7

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 135525389) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide
PubChem CID135525389
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccsc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-3-11-29(15-18-4-9-23-22(13-18)25(31)28-17(2)27-23)21-7-5-20(6-8-21)24(30)26-14-19-10-12-32-16-19/h1,4-10,12-13,16H,11,14-15H2,2H3,(H,26,30)(H,27,28,31)
InChIKeyMUWVVWNSKUNFLS-UHFFFAOYSA-N
XLogP3.86
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide with MolForge

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Related Compounds

N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
Xuefyxluosrufa-uhfffaoysa-
CID 135497344
N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
CID 135414635
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-[5-(4-Methylpiperazine-1-Carbonyl)[1,1'-Biphenyl]-2-Yl]-4-Oxo-3,4-Dihydrothieno[3,2-D]pyrimidine-7-Carboxamide
CID 135567179
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 1395884
N-(4-methylphenyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]thiophene-2-carboxamide
CID 1399377
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-phenylthiophene-2-carboxamide
CID 1400064
6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one
CID 135503936
4-[(4-methyl-3-oxoquinoxalin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 11292222
4-(7-Fluoro-4-methyl-3-oxo-3,4-dihydro-quinoxalin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11338774

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide (CID 135525389) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccsc2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is MUWVVWNSKUNFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-3-11-29(15-18-4-9-23-22(13-18)25(31)28-17(2)27-23)21-7-5-20(6-8-21)24(30)26-14-19-10-12-32-16-19/h1,4-10,12-13,16H,11,14-15H2,2H3,(H,26,30)(H,27,28,31).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 442.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 135525389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).