5-[14-(4,6-dioxo-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-dione

C32H44N2O4S4 — CID 87978360

IUPAC5-[14-(4,6-dioxo-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-dione
SMILESCC(C)(CCC(=S)CCC(=S)CCC(C)(C)CCN1C(=O)C=C2SCCC2C1=O)CCN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C32H44N2O4S4/c1-31(2,13-15-33-27(35)19-25-23(29(33)37)9-17-41-25)11-7-21(39)5-6-22(40)8-12-32(3,4)14-16-34-28(36)20-26-24(30(34)38)10-18-42-26/h19-20,23-24H,5-18H2,1-4H3
InChIKeyGJVUPCMFYZIQAE-UHFFFAOYSA-N
MW648.98 g/mol
LogP6.91
Rot. Bonds15

About 5-[14-(4,6-dioxo-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-dione

5-[14-(4,6-dioxo-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-dione (PubChem CID 87978360) has the molecular formula C32H44N2O4S4 and a molecular weight of 648.98 g/mol. Its IUPAC name is 5-[14-(4,6-dioxo-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-dione.

Molecular Properties

Compound Name5-[14-(4,6-dioxo-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-dione
PubChem CID87978360
Molecular FormulaC32H44N2O4S4
Molecular Weight648.98 g/mol
Exact Mass648.22
IUPAC Name5-[14-(4,6-dioxo-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-dione
SMILESCC(C)(CCC(=S)CCC(=S)CCC(C)(C)CCN1C(=O)C=C2SCCC2C1=O)CCN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C32H44N2O4S4/c1-31(2,13-15-33-27(35)19-25-23(29(33)37)9-17-41-25)11-7-21(39)5-6-22(40)8-12-32(3,4)14-16-34-28(36)20-26-24(30(34)38)10-18-42-26/h19-20,23-24H,5-18H2,1-4H3
InChIKeyGJVUPCMFYZIQAE-UHFFFAOYSA-N
XLogP6.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[14-(4,6-dioxo-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-dione with MolForge

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Related Compounds

5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 21303490
5-[13-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-6,10-dihydroxy-2,2,12,12-tetramethyltridecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 59659745
5-[(1-methyl-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 163845688
5-[12-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5,9-dihydroxy-2,12-dimethyltridecan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 59659740
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
1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
CID 11787242
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
5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
CID 159578989
1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione
CID 142212044
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 18752525
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid
CID 65285085
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

Frequently Asked Questions

What is the IUPAC name of 5-[14-(4,6-dioxo-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-dione?
The IUPAC name of 5-[14-(4,6-dioxo-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-dione (CID 87978360) is 5-[14-(4,6-dioxo-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-dione.
What is the SMILES notation for 5-[14-(4,6-dioxo-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-dione?
The canonical SMILES for 5-[14-(4,6-dioxo-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-dione is CC(C)(CCC(=S)CCC(=S)CCC(C)(C)CCN1C(=O)C=C2SCCC2C1=O)CCN1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 5-[14-(4,6-dioxo-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-dione?
The InChIKey is GJVUPCMFYZIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4S4/c1-31(2,13-15-33-27(35)19-25-23(29(33)37)9-17-41-25)11-7-21(39)5-6-22(40)8-12-32(3,4)14-16-34-28(36)20-26-24(30(34)38)10-18-42-26/h19-20,23-24H,5-18H2,1-4H3.
What are the key properties of 5-[14-(4,6-dioxo-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-dione?
5-[14-(4,6-dioxo-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-dione has a molecular weight of 648.98 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-(4,6-dioxo-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-dione is sourced from PubChem (CID 87978360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).