2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C26H26N4O4S — CID 4112498

IUPAC2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(Nc3cc(OC)cc(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H26N4O4S/c1-4-34-19-11-9-17(10-12-19)27-24(31)16-35-26-29-23-8-6-5-7-22(23)25(30-26)28-18-13-20(32-2)15-21(14-18)33-3/h5-15H,4,16H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyNDBWDKKJTXSVTN-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.52
Rot. Bonds10

About 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 4112498) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID4112498
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(Nc3cc(OC)cc(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H26N4O4S/c1-4-34-19-11-9-17(10-12-19)27-24(31)16-35-26-29-23-8-6-5-7-22(23)25(30-26)28-18-13-20(32-2)15-21(14-18)33-3/h5-15H,4,16H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyNDBWDKKJTXSVTN-UHFFFAOYSA-N
XLogP5.52
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301775
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 6616434
N-(4-chlorophenyl)-2-(6-ethoxy-4-phenylquinazolin-2-yl)sulfanylacetamide
CID 23606567
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7428484
2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
CID 4307176
ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616406
2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5142318
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 4112498) is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc(Nc3cc(OC)cc(OC)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is NDBWDKKJTXSVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-4-34-19-11-9-17(10-12-19)27-24(31)16-35-26-29-23-8-6-5-7-22(23)25(30-26)28-18-13-20(32-2)15-21(14-18)33-3/h5-15H,4,16H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 490.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4112498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).