N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

C31H32N4O3S — CID 46351206

IUPACN-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESCCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)c1
InChIInChI=1S/C31H32N4O3S/c1-2-21-8-7-11-25(18-21)32-28(36)20-39-31-34-27-13-6-5-12-26(27)30(38)35(31)19-22-14-16-23(17-15-22)29(37)33-24-9-3-4-10-24/h5-8,11-18,24H,2-4,9-10,19-20H2,1H3,(H,32,36)(H,33,37)
InChIKeyBQLRPVIBFUQDQK-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.41
Rot. Bonds9

About N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46351206) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
PubChem CID46351206
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC NameN-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESCCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)c1
InChIInChI=1S/C31H32N4O3S/c1-2-21-8-7-11-25(18-21)32-28(36)20-39-31-34-27-13-6-5-12-26(27)30(38)35(31)19-22-14-16-23(17-15-22)29(37)33-24-9-3-4-10-24/h5-8,11-18,24H,2-4,9-10,19-20H2,1H3,(H,32,36)(H,33,37)
InChIKeyBQLRPVIBFUQDQK-UHFFFAOYSA-N
XLogP5.41
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351073
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46370243
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (CID 46351206) is N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)c1.
What is the InChIKey of N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is BQLRPVIBFUQDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-2-21-8-7-11-25(18-21)32-28(36)20-39-31-34-27-13-6-5-12-26(27)30(38)35(31)19-22-14-16-23(17-15-22)29(37)33-24-9-3-4-10-24/h5-8,11-18,24H,2-4,9-10,19-20H2,1H3,(H,32,36)(H,33,37).
What are the key properties of N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 540.69 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46351206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).