N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide

C25H22N4O4S — CID 135469434

IUPACN-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C25H22N4O4S/c1-2-33-19-13-11-18(12-14-19)27-23(31)16-7-9-17(10-8-16)26-22(30)15-34-25-28-21-6-4-3-5-20(21)24(32)29-25/h3-14H,2,15H2,1H3,(H,26,30)(H,27,31)(H,28,29,32)
InChIKeyHCRFQTCQPYIZLS-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.30
Rot. Bonds8

About N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide

N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 135469434) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID135469434
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C25H22N4O4S/c1-2-33-19-13-11-18(12-14-19)27-23(31)16-7-9-17(10-8-16)26-22(30)15-34-25-28-21-6-4-3-5-20(21)24(32)29-25/h3-14H,2,15H2,1H3,(H,26,30)(H,27,31)(H,28,29,32)
InChIKeyHCRFQTCQPYIZLS-UHFFFAOYSA-N
XLogP4.30
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide (CID 135469434) is N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is HCRFQTCQPYIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-2-33-19-13-11-18(12-14-19)27-23(31)16-7-9-17(10-8-16)26-22(30)15-34-25-28-21-6-4-3-5-20(21)24(32)29-25/h3-14H,2,15H2,1H3,(H,26,30)(H,27,31)(H,28,29,32).
What are the key properties of N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide?
N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 474.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 135469434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).