ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate

C25H34N2O4S — CID 142038685

IUPACethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
SMILESCC.CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C23H28N2O4S.C2H6/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;1-2/h5,7,9-10,12,14,18H,4,6,8,11,13,15H2,1-3H3;1-2H3
InChIKeyBEEULYRGDYSQJR-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.60
Rot. Bonds8

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

ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate (PubChem CID 142038685) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
PubChem CID142038685
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Nameethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
SMILESCC.CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C23H28N2O4S.C2H6/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;1-2/h5,7,9-10,12,14,18H,4,6,8,11,13,15H2,1-3H3;1-2H3
InChIKeyBEEULYRGDYSQJR-UHFFFAOYSA-N
XLogP4.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 15380465
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 9820942
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11632570
3-Pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 44264581
3-pyridin-3-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide
CID 46991816
1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 97470211
Methyl 2-(7-oxo-3-pyridin-3-yl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)-2-phenylacetate
CID 171343059
1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 127024046
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848371
1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848815
methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 7052054
Methyl 5-picolinoyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
CID 71801241

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate (CID 142038685) is ethane;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 ethane;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 ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate is CC.CCC(C)(C)C(=O)C(=O)N1Cc2sccc2CC1C(=O)OCCCc1cccnc1.
What is the InChIKey of ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate?
The InChIKey is BEEULYRGDYSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S.C2H6/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;1-2/h5,7,9-10,12,14,18H,4,6,8,11,13,15H2,1-3H3;1-2H3.
What are the key properties of ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate?
ethane;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 458.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142038685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).