methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate

C19H23N3O4S — CID 51276353

IUPACmethyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC(CC(C)C)C(=O)OC)ccc2c1=O
InChIInChI=1S/C19H23N3O4S/c1-5-8-22-17(24)13-7-6-12(10-14(13)21-19(22)27)16(23)20-15(9-11(2)3)18(25)26-4/h5-7,10-11,15H,1,8-9H2,2-4H3,(H,20,23)(H,21,27)
InChIKeyFDALCXALTXULRH-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate

methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate (PubChem CID 51276353) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate
PubChem CID51276353
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namemethyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC(CC(C)C)C(=O)OC)ccc2c1=O
InChIInChI=1S/C19H23N3O4S/c1-5-8-22-17(24)13-7-6-12(10-14(13)21-19(22)27)16(23)20-15(9-11(2)3)18(25)26-4/h5-7,10-11,15H,1,8-9H2,2-4H3,(H,20,23)(H,21,27)
InChIKeyFDALCXALTXULRH-UHFFFAOYSA-N
XLogP2.56
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate 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-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55371607
4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
CID 34248036
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate
CID 24554384
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55866568
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate (CID 51276353) is methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate is C=CCn1c(=S)[nH]c2cc(C(=O)NC(CC(C)C)C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate?
The InChIKey is FDALCXALTXULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-5-8-22-17(24)13-7-6-12(10-14(13)21-19(22)27)16(23)20-15(9-11(2)3)18(25)26-4/h5-7,10-11,15H,1,8-9H2,2-4H3,(H,20,23)(H,21,27).
What are the key properties of methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate?
methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate has a molecular weight of 389.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate is sourced from PubChem (CID 51276353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).