2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile

C20H12N4O3S2 — CID 2216883

IUPAC2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1
InChIInChI=1S/C20H12N4O3S2/c21-7-12-18(17-2-1-5-28-17)13(8-22)20(24-19(12)23)29-9-14(25)11-3-4-15-16(6-11)27-10-26-15/h1-6H,9-10H2,(H2,23,24)
InChIKeyXTLVINONLRCJCA-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.84
Rot. Bonds5

About 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile

2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile (PubChem CID 2216883) has the molecular formula C20H12N4O3S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile
PubChem CID2216883
Molecular FormulaC20H12N4O3S2
Molecular Weight420.48 g/mol
Exact Mass420.04
IUPAC Name2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1
InChIInChI=1S/C20H12N4O3S2/c21-7-12-18(17-2-1-5-28-17)13(8-22)20(24-19(12)23)29-9-14(25)11-3-4-15-16(6-11)27-10-26-15/h1-6H,9-10H2,(H2,23,24)
InChIKeyXTLVINONLRCJCA-UHFFFAOYSA-N
XLogP3.84
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23915458
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 51280422
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 3426939
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-quinolin-5-ylacetamide
CID 87047480
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
CID 58739776
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739873

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile (CID 2216883) is 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1.
What is the InChIKey of 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile?
The InChIKey is XTLVINONLRCJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3S2/c21-7-12-18(17-2-1-5-28-17)13(8-22)20(24-19(12)23)29-9-14(25)11-3-4-15-16(6-11)27-10-26-15/h1-6H,9-10H2,(H2,23,24).
What are the key properties of 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile has a molecular weight of 420.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2216883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).