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

C31H46N2O6S2 — CID 59659745

IUPAC5-[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
SMILESCC(C)(CCCC(O)CCCC(O)CC(C)(C)CN1C(=O)C=C2SCCC2C1=O)CN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C31H46N2O6S2/c1-30(2,18-32-26(36)15-24-22(28(32)38)10-13-40-24)12-6-9-20(34)7-5-8-21(35)17-31(3,4)19-33-27(37)16-25-23(29(33)39)11-14-41-25/h15-16,20-23,34-35H,5-14,17-19H2,1-4H3
InChIKeyCGOJTSMJAJOZAK-UHFFFAOYSA-N
MW606.85 g/mol
LogP4.50
Rot. Bonds14

About 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

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 (PubChem CID 59659745) has the molecular formula C31H46N2O6S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59659745
Molecular FormulaC31H46N2O6S2
Molecular Weight606.85 g/mol
Exact Mass606.28
IUPAC Name5-[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
SMILESCC(C)(CCCC(O)CCCC(O)CC(C)(C)CN1C(=O)C=C2SCCC2C1=O)CN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C31H46N2O6S2/c1-30(2,18-32-26(36)15-24-22(28(32)38)10-13-40-24)12-6-9-20(34)7-5-8-21(35)17-31(3,4)19-33-27(37)16-25-23(29(33)39)11-14-41-25/h15-16,20-23,34-35H,5-14,17-19H2,1-4H3
InChIKeyCGOJTSMJAJOZAK-UHFFFAOYSA-N
XLogP4.50
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.85
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
5-[4-[3-[4-hydroxy-7-(4-hydroxy-6-oxo-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)-7-methyloctyl]oxiran-2-yl]-2-methylbutan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
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5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
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(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-[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
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CID 59659677
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
1-(4-hydroxy-2,2-dimethylbutyl)-3-phenylpyrrolidine-2,5-dione
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3-amino-1-(2-hydroxy-4,4-dimethylpentyl)pyrrolidin-2-one
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CID 166986111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCCC(O)CCCC(O)CC(C)(C)CN1C(=O)C=C2SCCC2C1=O)CN1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 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?
The InChIKey is CGOJTSMJAJOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O6S2/c1-30(2,18-32-26(36)15-24-22(28(32)38)10-13-40-24)12-6-9-20(34)7-5-8-21(35)17-31(3,4)19-33-27(37)16-25-23(29(33)39)11-14-41-25/h15-16,20-23,34-35H,5-14,17-19H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 606.85 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59659745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).