N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H22N4O3S2 — CID 38765539

IUPACN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(C)CC(=O)Nc3ccccc3SC)ccc2c1=O
InChIInChI=1S/C22H22N4O3S2/c1-4-11-26-21(29)15-10-9-14(12-17(15)24-22(26)30)20(28)25(2)13-19(27)23-16-7-5-6-8-18(16)31-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)(H,24,30)
InChIKeyUINQQRMAVWICBO-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.68
Rot. Bonds7

About N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 38765539) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID38765539
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(C)CC(=O)Nc3ccccc3SC)ccc2c1=O
InChIInChI=1S/C22H22N4O3S2/c1-4-11-26-21(29)15-10-9-14(12-17(15)24-22(26)30)20(28)25(2)13-19(27)23-16-7-5-6-8-18(16)31-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)(H,24,30)
InChIKeyUINQQRMAVWICBO-UHFFFAOYSA-N
XLogP3.68
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.68
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 N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 38765539) is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)N(C)CC(=O)Nc3ccccc3SC)ccc2c1=O.
What is the InChIKey of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is UINQQRMAVWICBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-4-11-26-21(29)15-10-9-14(12-17(15)24-22(26)30)20(28)25(2)13-19(27)23-16-7-5-6-8-18(16)31-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)(H,24,30).
What are the key properties of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 38765539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).