diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C19H27N3O4S2 — CID 2816658

IUPACdiethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C19H27N3O4S2/c1-3-25-17(23)15-13-8-11-22(19(24)26-4-2)12-14(13)28-16(15)20-18(27)21-9-6-5-7-10-21/h3-12H2,1-2H3,(H,20,27)
InChIKeyOQPVBCGGPSUTIR-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.62
Rot. Bonds4

About diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 2816658) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID2816658
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Namediethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C19H27N3O4S2/c1-3-25-17(23)15-13-8-11-22(19(24)26-4-2)12-14(13)28-16(15)20-18(27)21-9-6-5-7-10-21/h3-12H2,1-2H3,(H,20,27)
InChIKeyOQPVBCGGPSUTIR-UHFFFAOYSA-N
XLogP3.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno(2,3-c)pyridine-3,6-dicarboxylate
CID 2794740
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate
CID 207319
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Ethyl 4,5-dimethyl-2-[(morpholinocarbothioyl)amino]-3-thiophenecarboxylate
CID 2816737
Methyl 6-methyl-2-{[2,2,2-trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 1046746
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Methyl 2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2955119
Methyl 2-{[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3237688
Diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 1115164

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 2816658) is diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is OQPVBCGGPSUTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-3-25-17(23)15-13-8-11-22(19(24)26-4-2)12-14(13)28-16(15)20-18(27)21-9-6-5-7-10-21/h3-12H2,1-2H3,(H,20,27).
What are the key properties of diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 425.58 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(piperidine-1-carbothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 2816658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).