2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid

C14H15NO5S — CID 56987579

IUPAC2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1cccs1
InChIInChI=1S/C14H15NO5S/c1-7-10(13(17)18)12(9-4-3-5-21-9)11(14(19)20-2)8(6-16)15-7/h3-6,8,10-12H,1-2H3,(H,17,18)
InChIKeyMRZWMWQHUFYDHB-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.36
Rot. Bonds4

About 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid

2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 56987579) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID56987579
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1cccs1
InChIInChI=1S/C14H15NO5S/c1-7-10(13(17)18)12(9-4-3-5-21-9)11(14(19)20-2)8(6-16)15-7/h3-6,8,10-12H,1-2H3,(H,17,18)
InChIKeyMRZWMWQHUFYDHB-UHFFFAOYSA-N
XLogP1.36
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57082343
2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57110114
2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 56985196
methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960435
2-(4-fluorophenyl)-5-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-4-carboxylic acid
CID 82073003
methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate
CID 102499979
5-methoxycarbonyl-2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylic acid
CID 14822545
2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid
CID 91098856
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
methyl 3-methyl-5-phenyl-6-thiophen-2-yl-4,5-dihydropyridazine-4-carboxylate
CID 56626852
cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate
CID 98055235
methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3052072

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 56987579) is 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid is COC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1cccs1.
What is the InChIKey of 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is MRZWMWQHUFYDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-7-10(13(17)18)12(9-4-3-5-21-9)11(14(19)20-2)8(6-16)15-7/h3-6,8,10-12H,1-2H3,(H,17,18).
What are the key properties of 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 56987579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).