6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate

C46H58N4O9S2 — CID 158449179

IUPAC6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)O.CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)OCCCc1cccnc1.OCCCc1cccnc1
InChIInChI=1S/C23H28N2O4S.C15H19NO4S.C8H11NO/c1-4-23(2,3)20(26)21(27)25-15-19-17(9-12-30-19)13-18(25)22(28)29-11-6-8-16-7-5-10-24-14-16;1-4-15(2,3)12(17)13(18)16-8-11-9(5-6-21-11)7-10(16)14(19)20;10-6-2-4-8-3-1-5-9-7-8/h5,7,9-10,12,14,18H,4,6,8,11,13,15H2,1-3H3;5-6,10H,4,7-8H2,1-3H3,(H,19,20);1,3,5,7,10H,2,4,6H2
InChIKeyHDTOQWZLPBTGQB-UHFFFAOYSA-N
MW875.12 g/mol
LogP6.68
Rot. Bonds15

About 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate

6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate (PubChem CID 158449179) has the molecular formula C46H58N4O9S2 and a molecular weight of 875.12 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
PubChem CID158449179
Molecular FormulaC46H58N4O9S2
Molecular Weight875.12 g/mol
Exact Mass874.36
IUPAC Name6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)O.CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)OCCCc1cccnc1.OCCCc1cccnc1
InChIInChI=1S/C23H28N2O4S.C15H19NO4S.C8H11NO/c1-4-23(2,3)20(26)21(27)25-15-19-17(9-12-30-19)13-18(25)22(28)29-11-6-8-16-7-5-10-24-14-16;1-4-15(2,3)12(17)13(18)16-8-11-9(5-6-21-11)7-10(16)14(19)20;10-6-2-4-8-3-1-5-9-7-8/h5,7,9-10,12,14,18H,4,6,8,11,13,15H2,1-3H3;5-6,10H,4,7-8H2,1-3H3,(H,19,20);1,3,5,7,10H,2,4,6H2
InChIKeyHDTOQWZLPBTGQB-UHFFFAOYSA-N
XLogP6.68
TPSA184.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.12
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 9845483
6-(3,3-dimethyl-2-oxopentanoyl)-7-(3-pyridin-3-ylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 18351266
3-Pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate
CID 20707830
ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 142038685
ethene;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 142038704
2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 160789756

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate?
The IUPAC name of 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate (CID 158449179) is 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate is CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)O.CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)OCCCc1cccnc1.OCCCc1cccnc1.
What is the InChIKey of 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate?
The InChIKey is HDTOQWZLPBTGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S.C15H19NO4S.C8H11NO/c1-4-23(2,3)20(26)21(27)25-15-19-17(9-12-30-19)13-18(25)22(28)29-11-6-8-16-7-5-10-24-14-16;1-4-15(2,3)12(17)13(18)16-8-11-9(5-6-21-11)7-10(16)14(19)20;10-6-2-4-8-3-1-5-9-7-8/h5,7,9-10,12,14,18H,4,6,8,11,13,15H2,1-3H3;5-6,10H,4,7-8H2,1-3H3,(H,19,20);1,3,5,7,10H,2,4,6H2.
What are the key properties of 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate?
6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate has a molecular weight of 875.12 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 158449179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).