5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C27H40N2S7 — CID 143079979

About 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 143079979) has the molecular formula C27H40N2S7 and a molecular weight of 617.10 g/mol. Its IUPAC name is 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

• Compound Name: 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
• PubChem CID: 143079979
• Molecular Formula: C27H40N2S7
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.12
• IUPAC Name: 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
• SMILES: CC(C)(CCSCCCSCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1CC2CCSC2=CC1=S
• InChI: InChI=1S/C27H40N2S7/c1-26(2,28-18-19-6-12-35-21(19)16-23(28)30)8-14-33-10-5-11-34-15-9-27(3,4)29-24(31)17-22-20(25(29)32)7-13-36-22/h16-17,19-20H,5-15,18H2,1-4H3
• InChIKey: GEXUKZVUAJBGFR-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The IUPAC name of 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 143079979) is 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

What is the SMILES notation for 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The canonical SMILES for 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)(CCSCCCSCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1CC2CCSC2=CC1=S.

What is the InChIKey of 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The InChIKey is GEXUKZVUAJBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2S7/c1-26(2,28-18-19-6-12-35-21(19)16-23(28)30)8-14-33-10-5-11-34-15-9-27(3,4)29-24(31)17-22-20(25(29)32)7-13-36-22/h16-17,19-20H,5-15,18H2,1-4H3.

What are the key properties of 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 617.10 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 143079979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).