N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide

C30H30N4O3S — CID 4122770

IUPACN-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C30H30N4O3S/c1-19(2)21-11-13-23(14-12-21)31-27(35)18-38-30-33-26-6-4-3-5-25(26)29(37)34(30)17-20-7-9-22(10-8-20)28(36)32-24-15-16-24/h3-14,19,24H,15-18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZUXUYELYMYZVOD-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.19
Rot. Bonds9

About N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide

N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide (PubChem CID 4122770) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
PubChem CID4122770
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC NameN-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C30H30N4O3S/c1-19(2)21-11-13-23(14-12-21)31-27(35)18-38-30-33-26-6-4-3-5-25(26)29(37)34(30)17-20-7-9-22(10-8-20)28(36)32-24-15-16-24/h3-14,19,24H,15-18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZUXUYELYMYZVOD-UHFFFAOYSA-N
XLogP5.19
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 46351264
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 22589729

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide (CID 4122770) is N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide is CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
The InChIKey is ZUXUYELYMYZVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-19(2)21-11-13-23(14-12-21)31-27(35)18-38-30-33-26-6-4-3-5-25(26)29(37)34(30)17-20-7-9-22(10-8-20)28(36)32-24-15-16-24/h3-14,19,24H,15-18H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 4122770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).