N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide

C17H12N4O5S2 — CID 6499511

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)NCc2ccc3c(c2)OCO3)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C17H12N4O5S2/c18-4-9-13-14(15(23)21-17(24)20-13)28-16(9)27-6-12(22)19-5-8-1-2-10-11(3-8)26-7-25-10/h1-3H,5-7H2,(H,19,22)(H2,20,21,23,24)
InChIKeyREBRHODPVLNWQV-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.29
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 6499511) has the molecular formula C17H12N4O5S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID6499511
Molecular FormulaC17H12N4O5S2
Molecular Weight416.44 g/mol
Exact Mass416.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)NCc2ccc3c(c2)OCO3)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C17H12N4O5S2/c18-4-9-13-14(15(23)21-17(24)20-13)28-16(9)27-6-12(22)19-5-8-1-2-10-11(3-8)26-7-25-10/h1-3H,5-7H2,(H,19,22)(H2,20,21,23,24)
InChIKeyREBRHODPVLNWQV-UHFFFAOYSA-N
XLogP1.29
TPSA137.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 8679246
6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6499501
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 39922095
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 728900
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78453382
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 6499511) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide is N#Cc1c(SCC(=O)NCc2ccc3c(c2)OCO3)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is REBRHODPVLNWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S2/c18-4-9-13-14(15(23)21-17(24)20-13)28-16(9)27-6-12(22)19-5-8-1-2-10-11(3-8)26-7-25-10/h1-3H,5-7H2,(H,19,22)(H2,20,21,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 416.44 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 6499511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).