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

C30H32N4O4S — CID 46351264

IUPACN-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
SMILESCOCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H32N4O4S/c1-20(2)22-12-14-24(15-13-22)32-27(35)19-39-30-33-26-7-5-4-6-25(26)29(37)34(30)18-21-8-10-23(11-9-21)28(36)31-16-17-38-3/h4-15,20H,16-19H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyJKESIHZODFFGLM-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.68
Rot. Bonds11

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

N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide (PubChem CID 46351264) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
PubChem CID46351264
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC NameN-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
SMILESCOCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H32N4O4S/c1-20(2)22-12-14-24(15-13-22)32-27(35)19-39-30-33-26-7-5-4-6-25(26)29(37)34(30)18-21-8-10-23(11-9-21)28(36)31-16-17-38-3/h4-15,20H,16-19H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyJKESIHZODFFGLM-UHFFFAOYSA-N
XLogP4.68
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087
N-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8634205
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
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
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7581120
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide (CID 46351264) is N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide is COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
The InChIKey is JKESIHZODFFGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-20(2)22-12-14-24(15-13-22)32-27(35)19-39-30-33-26-7-5-4-6-25(26)29(37)34(30)18-21-8-10-23(11-9-21)28(36)31-16-17-38-3/h4-15,20H,16-19H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide?
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide has a molecular weight of 544.68 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46351264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).