propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate

C24H24ClN3O4S — CID 24554384

IUPACpropan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC(CC(=O)OC(C)C)c3ccccc3Cl)ccc2c1=O
InChIInChI=1S/C24H24ClN3O4S/c1-4-11-28-23(31)17-10-9-15(12-19(17)27-24(28)33)22(30)26-20(13-21(29)32-14(2)3)16-7-5-6-8-18(16)25/h4-10,12,14,20H,1,11,13H2,2-3H3,(H,26,30)(H,27,33)
InChIKeyVEYLMLJHNASLHD-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.71
Rot. Bonds8

About propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate

propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate (PubChem CID 24554384) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate
PubChem CID24554384
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Namepropan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC(CC(=O)OC(C)C)c3ccccc3Cl)ccc2c1=O
InChIInChI=1S/C24H24ClN3O4S/c1-4-11-28-23(31)17-10-9-15(12-19(17)27-24(28)33)22(30)26-20(13-21(29)32-14(2)3)16-7-5-6-8-18(16)25/h4-10,12,14,20H,1,11,13H2,2-3H3,(H,26,30)(H,27,33)
InChIKeyVEYLMLJHNASLHD-UHFFFAOYSA-N
XLogP4.71
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.71
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'}

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Related Compounds

methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate
CID 51276353
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
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55952808
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
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate (CID 24554384) is propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate is C=CCn1c(=S)[nH]c2cc(C(=O)NC(CC(=O)OC(C)C)c3ccccc3Cl)ccc2c1=O.
What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate?
The InChIKey is VEYLMLJHNASLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-4-11-28-23(31)17-10-9-15(12-19(17)27-24(28)33)22(30)26-20(13-21(29)32-14(2)3)16-7-5-6-8-18(16)25/h4-10,12,14,20H,1,11,13H2,2-3H3,(H,26,30)(H,27,33).
What are the key properties of propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate?
propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate has a molecular weight of 485.99 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]propanoate is sourced from PubChem (CID 24554384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).