diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C17H23N3O4S2 — CID 2816745

IUPACdiethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESC=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(C(=O)OCC)C2
InChIInChI=1S/C17H23N3O4S2/c1-4-8-18-16(25)19-14-13(15(21)23-5-2)11-7-9-20(10-12(11)26-14)17(22)24-6-3/h4H,1,5-10H2,2-3H3,(H2,18,19,25)
InChIKeyUIIIHIXYOAMLOH-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.91
Rot. Bonds6

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

diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 2816745) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID2816745
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Namediethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESC=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(C(=O)OCC)C2
InChIInChI=1S/C17H23N3O4S2/c1-4-8-18-16(25)19-14-13(15(21)23-5-2)11-7-9-20(10-12(11)26-14)17(22)24-6-3/h4H,1,5-10H2,2-3H3,(H2,18,19,25)
InChIKeyUIIIHIXYOAMLOH-UHFFFAOYSA-N
XLogP2.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
Diethyl 2-[(Thiophen-2-Ylacetyl)amino]-4,7-Dihydrothieno[2,3-C]pyridine-3,6(5h)-Dicarboxylate
CID 30515311
3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53393812
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 2816745) is diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is UIIIHIXYOAMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-4-8-18-16(25)19-14-13(15(21)23-5-2)11-7-9-20(10-12(11)26-14)17(22)24-6-3/h4H,1,5-10H2,2-3H3,(H2,18,19,25).
What are the key properties of diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 397.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(prop-2-enylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 2816745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).