5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C30H46N2S8 — CID 143079944

IUPAC5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCCSC1=CC(=S)N(CC(C)(CC)CCSCCSCCC(C)(C)CN2C(=S)C=C3SCCC3C2=S)C(=S)C1C
InChIInChI=1S/C30H46N2S8/c1-7-30(6,20-32-25(33)17-23(39-8-2)21(3)27(32)35)11-14-38-16-15-37-13-10-29(4,5)19-31-26(34)18-24-22(28(31)36)9-12-40-24/h17-18,21-22H,7-16,19-20H2,1-6H3
InChIKeyHREZFPNYXZXOHM-UHFFFAOYSA-N
MW691.25 g/mol
LogP9.53
Rot. Bonds16

About 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 143079944) has the molecular formula C30H46N2S8 and a molecular weight of 691.25 g/mol. Its IUPAC name is 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID143079944
Molecular FormulaC30H46N2S8
Molecular Weight691.25 g/mol
Exact Mass690.14
IUPAC Name5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCCSC1=CC(=S)N(CC(C)(CC)CCSCCSCCC(C)(C)CN2C(=S)C=C3SCCC3C2=S)C(=S)C1C
InChIInChI=1S/C30H46N2S8/c1-7-30(6,20-32-25(33)17-23(39-8-2)21(3)27(32)35)11-14-38-16-15-37-13-10-29(4,5)19-31-26(34)18-24-22(28(31)36)9-12-40-24/h17-18,21-22H,7-16,19-20H2,1-6H3
InChIKeyHREZFPNYXZXOHM-UHFFFAOYSA-N
XLogP9.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.25
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[2-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 18752578
5-[4-[2-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 18752811
5-[4-[2-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633438
5-[4-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633443
5-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633450
5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633453
5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 23431392
5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 60059922
5-[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]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 60059943
5-[4-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfinylpropylsulfinyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 60059950
5-[14-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3,12,12-tetramethyl-6,9-bis(sulfanylidene)tetradecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 87978075
5-[5-[2-[3,3-Dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione
CID 91512988

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 143079944) is 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CCSC1=CC(=S)N(CC(C)(CC)CCSCCSCCC(C)(C)CN2C(=S)C=C3SCCC3C2=S)C(=S)C1C.
What is the InChIKey of 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is HREZFPNYXZXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2S8/c1-7-30(6,20-32-25(33)17-23(39-8-2)21(3)27(32)35)11-14-38-16-15-37-13-10-29(4,5)19-31-26(34)18-24-22(28(31)36)9-12-40-24/h17-18,21-22H,7-16,19-20H2,1-6H3.
What are the key properties of 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 691.25 g/mol, XLogP of 9.53, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-[[4-ethylsulfanyl-3-methyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 143079944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).