N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide

C17H13N3O3S — CID 2380105

IUPACN-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3S/c21-16(20-11-5-6-14-15(7-11)23-10-22-14)8-24-17-12-3-1-2-4-13(12)18-9-19-17/h1-7,9H,8,10H2,(H,20,21)
InChIKeyHCPKRSGOJLQVIL-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.09
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 2380105) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide
PubChem CID2380105
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3S/c21-16(20-11-5-6-14-15(7-11)23-10-22-14)8-24-17-12-3-1-2-4-13(12)18-9-19-17/h1-7,9H,8,10H2,(H,20,21)
InChIKeyHCPKRSGOJLQVIL-UHFFFAOYSA-N
XLogP3.09
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-Methylsulfanylanilino)-6,7-Dimethoxyquinazoline
CID 1714
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-4-quinazolinamine
CID 1490272
N~2~-1,3-benzodioxol-5-yl-N~4~-cyclopentyl-2,4-quinazolinediamine hydrochloride
CID 2225836
Benzo[1,3]dioxol-5-ylmethyl-(7-methoxy-6-methylsulfanyl-quinazolin-4-yl)-amine
CID 9998316
Benzo[1,3]dioxol-5-ylmethyl-(6-methylsulfanyl-quinazolin-4-yl)-amine
CID 10471556
N-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-quinazolinamine
CID 1474861
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
2-(2-tert-Butyl-quinazolin-4-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1442414
2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1442514
N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide
CID 2525608
N-[(3,4-dimethoxyphenyl)methyl]-2-quinazolin-4-ylsulfanylacetamide
CID 2607892
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide (CID 2380105) is N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide is O=C(CSc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is HCPKRSGOJLQVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(20-11-5-6-14-15(7-11)23-10-22-14)8-24-17-12-3-1-2-4-13(12)18-9-19-17/h1-7,9H,8,10H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 339.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 2380105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).