2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide

C14H10N2OS6 — CID 11486816

IUPAC2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide
SMILESO=C(Nc1cccnc1)C1=CSC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C14H10N2OS6/c17-10(16-8-2-1-3-15-6-8)9-7-20-13(21-9)14-22-11-12(23-14)19-5-4-18-11/h1-3,6-7H,4-5H2,(H,16,17)
InChIKeyYQMUAHSQSCVJCM-UHFFFAOYSA-N
MW414.65 g/mol
LogP5.55
Rot. Bonds2

About 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide

2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide (PubChem CID 11486816) has the molecular formula C14H10N2OS6 and a molecular weight of 414.65 g/mol. Its IUPAC name is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide.

Molecular Properties

Compound Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide
PubChem CID11486816
Molecular FormulaC14H10N2OS6
Molecular Weight414.65 g/mol
Exact Mass413.91
IUPAC Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide
SMILESO=C(Nc1cccnc1)C1=CSC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C14H10N2OS6/c17-10(16-8-2-1-3-15-6-8)9-7-20-13(21-9)14-22-11-12(23-14)19-5-4-18-11/h1-3,6-7H,4-5H2,(H,16,17)
InChIKeyYQMUAHSQSCVJCM-UHFFFAOYSA-N
XLogP5.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide with MolForge

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Related Compounds

2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide
CID 101496940
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
2-N,4-N,6-N-tripyridin-3-ylpyrimidine-2,4,6-tricarboxamide
CID 144765692
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764
4,5-dimethyl-N-pyridin-3-ylpyridine-3-carboxamide;molecular hydrogen
CID 144555172
2-N,9-N-dipyridin-3-yl-1,10-phenanthroline-2,9-dicarboxamide
CID 155927483
6-bromo-5-methyl-N-pyridin-3-ylpyridine-2-carboxamide
CID 163252988
2-bromo-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 141426406
N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 1247581
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide?
The IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide (CID 11486816) is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide.
What is the SMILES notation for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide?
The canonical SMILES for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide is O=C(Nc1cccnc1)C1=CSC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide?
The InChIKey is YQMUAHSQSCVJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS6/c17-10(16-8-2-1-3-15-6-8)9-7-20-13(21-9)14-22-11-12(23-14)19-5-4-18-11/h1-3,6-7H,4-5H2,(H,16,17).
What are the key properties of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide?
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide has a molecular weight of 414.65 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide is sourced from PubChem (CID 11486816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).