5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C38H44N2S7 — CID 22743173

IUPAC5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(CCCCSCCCCC(C)(c1ccccc1)N1C(=S)C=C2SCCC2C1=S)(c1ccccc1)N1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C38H44N2S7/c1-37(27-13-5-3-6-14-27,39-33(41)25-31-29(35(39)43)17-23-46-31)19-9-11-21-45-22-12-10-20-38(2,28-15-7-4-8-16-28)40-34(42)26-32-30(36(40)44)18-24-47-32/h3-8,13-16,25-26,29-30H,9-12,17-24H2,1-2H3
InChIKeyXFXCYEAULOQQCL-UHFFFAOYSA-N
MW753.25 g/mol
LogP11.11
Rot. Bonds14

About 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 22743173) has the molecular formula C38H44N2S7 and a molecular weight of 753.25 g/mol. Its IUPAC name is 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID22743173
Molecular FormulaC38H44N2S7
Molecular Weight753.25 g/mol
Exact Mass752.15
IUPAC Name5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(CCCCSCCCCC(C)(c1ccccc1)N1C(=S)C=C2SCCC2C1=S)(c1ccccc1)N1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C38H44N2S7/c1-37(27-13-5-3-6-14-27,39-33(41)25-31-29(35(39)43)17-23-46-31)19-9-11-21-45-22-12-10-20-38(2,28-15-7-4-8-16-28)40-34(42)26-32-30(36(40)44)18-24-47-32/h3-8,13-16,25-26,29-30H,9-12,17-24H2,1-2H3
InChIKeyXFXCYEAULOQQCL-UHFFFAOYSA-N
XLogP11.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.25
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione with MolForge

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Related Compounds

5-[5-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanylpropylsulfanyl]-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633444
(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde
CID 143080032
1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
CID 11787242
5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 21303506
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 20633447
2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one
CID 143079801
5-[5-[2-[3,3-dimethyl-5-[3-methyl-4-propylsulfanyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135561
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
CID 142211979
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
CID 143079948
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
CID 143048137

Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 22743173) is 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(CCCCSCCCCC(C)(c1ccccc1)N1C(=S)C=C2SCCC2C1=S)(c1ccccc1)N1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is XFXCYEAULOQQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2S7/c1-37(27-13-5-3-6-14-27,39-33(41)25-31-29(35(39)43)17-23-46-31)19-9-11-21-45-22-12-10-20-38(2,28-15-7-4-8-16-28)40-34(42)26-32-30(36(40)44)18-24-47-32/h3-8,13-16,25-26,29-30H,9-12,17-24H2,1-2H3.
What are the key properties of 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 753.25 g/mol, XLogP of 11.11, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 22743173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).