N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide

C25H23N3O2S — CID 1451395

IUPACN-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c1C
InChIInChI=1S/C25H23N3O2S/c1-17-9-8-14-21(18(17)2)27-24(29)16-31-25-20-12-6-7-13-22(20)26-23(28-25)15-30-19-10-4-3-5-11-19/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyHGNYAQJRJXYXJA-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.56
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide

N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 1451395) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID1451395
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c1C
InChIInChI=1S/C25H23N3O2S/c1-17-9-8-14-21(18(17)2)27-24(29)16-31-25-20-12-6-7-13-22(20)26-23(28-25)15-30-19-10-4-3-5-11-19/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyHGNYAQJRJXYXJA-UHFFFAOYSA-N
XLogP5.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1442414
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CID 1442514
CID 1442514
CID 1451408
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CID 3221516
CID 3221516
CID 3221517
CID 3221517
CID 3426415
CID 3426415
CID 6622688
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CID 24746879
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CID 24746997
CID 24746997

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide (CID 1451395) is N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide is Cc1cccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is HGNYAQJRJXYXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-9-8-14-21(18(17)2)27-24(29)16-31-25-20-12-6-7-13-22(20)26-23(28-25)15-30-19-10-4-3-5-11-19/h3-14H,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 429.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 1451395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).