N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide

C26H24N4O5S — CID 4186213

IUPACN-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C26H24N4O5S/c1-34-18-12-13-22(35-2)21(15-18)27-24(32)16-36-26-28-20-11-7-6-10-19(20)25(33)30(26)29-23(31)14-17-8-4-3-5-9-17/h3-13,15H,14,16H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyQRKSPZMTTYBEGE-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.46
Rot. Bonds9

About N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide

N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide (PubChem CID 4186213) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
PubChem CID4186213
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC NameN-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C26H24N4O5S/c1-34-18-12-13-22(35-2)21(15-18)27-24(32)16-36-26-28-20-11-7-6-10-19(20)25(33)30(26)29-23(31)14-17-8-4-3-5-9-17/h3-13,15H,14,16H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyQRKSPZMTTYBEGE-UHFFFAOYSA-N
XLogP3.46
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33111857
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(2,5-dimethoxyphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925644
N-(2,5-dimethoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135543404
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 43814879
4-methoxy-N-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]benzamide
CID 2202378
N-(2,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41485463
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N-(2,5-dimethoxyphenyl)-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 4984690
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 16510040

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide (CID 4186213) is N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide is COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)c1.
What is the InChIKey of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide?
The InChIKey is QRKSPZMTTYBEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-34-18-12-13-22(35-2)21(15-18)27-24(32)16-36-26-28-20-11-7-6-10-19(20)25(33)30(26)29-23(31)14-17-8-4-3-5-9-17/h3-13,15H,14,16H2,1-2H3,(H,27,32)(H,29,31).
What are the key properties of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide?
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide has a molecular weight of 504.57 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 4186213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).