N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide

C15H13N3O4S — CID 73329157

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide
SMILESC=C1C=NC(=O)N=C1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O4S/c1-9-7-16-15(20)18-14(9)23-8-13(19)17-10-2-3-11-12(6-10)22-5-4-21-11/h2-3,6-7H,1,4-5,8H2,(H,17,19)
InChIKeyBRLZIFAIKPTFGP-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.29
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide (PubChem CID 73329157) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide
PubChem CID73329157
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide
SMILESC=C1C=NC(=O)N=C1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O4S/c1-9-7-16-15(20)18-14(9)23-8-13(19)17-10-2-3-11-12(6-10)22-5-4-21-11/h2-3,6-7H,1,4-5,8H2,(H,17,19)
InChIKeyBRLZIFAIKPTFGP-UHFFFAOYSA-N
XLogP2.29
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
CID 45133479
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-spiro[1H-quinazoline-2,1'-cycloheptane]-4-ylsulfanylacetamide
CID 16956284
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide
CID 4165489
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide (CID 73329157) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide is C=C1C=NC(=O)N=C1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide?
The InChIKey is BRLZIFAIKPTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-9-7-16-15(20)18-14(9)23-8-13(19)17-10-2-3-11-12(6-10)22-5-4-21-11/h2-3,6-7H,1,4-5,8H2,(H,17,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide has a molecular weight of 331.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylidene-2-oxopyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 73329157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).