N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide

C20H19N3O3S — CID 1435027

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
SMILESCCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C20H19N3O3S/c1-2-18-22-15-6-4-3-5-14(15)20(23-18)27-11-19(24)21-10-13-7-8-16-17(9-13)26-12-25-16/h3-9H,2,10-12H2,1H3,(H,21,24)
InChIKeyVAKAZAZCNZMVAR-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.33
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide (PubChem CID 1435027) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
PubChem CID1435027
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
SMILESCCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C20H19N3O3S/c1-2-18-22-15-6-4-3-5-14(15)20(23-18)27-11-19(24)21-10-13-7-8-16-17(9-13)26-12-25-16/h3-9H,2,10-12H2,1H3,(H,21,24)
InChIKeyVAKAZAZCNZMVAR-UHFFFAOYSA-N
XLogP3.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 3208163
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39083209
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325057
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
2-(2-ethylquinazolin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3749912
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide (CID 1435027) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide is CCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is VAKAZAZCNZMVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-18-22-15-6-4-3-5-14(15)20(23-18)27-11-19(24)21-10-13-7-8-16-17(9-13)26-12-25-16/h3-9H,2,10-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 381.46 g/mol, XLogP of 3.33, 6 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-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1435027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).