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

C21H25N3O4S2 — CID 2816746

IUPACdiethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H25N3O4S2/c1-3-27-19(25)17-15-10-11-24(21(26)28-4-2)13-16(15)30-18(17)23-20(29)22-12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H2,22,23,29)
InChIKeyWXUGAJBZTOQPOT-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.93
Rot. Bonds6

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

diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 2816746) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID2816746
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Namediethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H25N3O4S2/c1-3-27-19(25)17-15-10-11-24(21(26)28-4-2)13-16(15)30-18(17)23-20(29)22-12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H2,22,23,29)
InChIKeyWXUGAJBZTOQPOT-UHFFFAOYSA-N
XLogP3.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tinoridine
CID 5480
Tinoridine Hydrochloride
CID 134896
Ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 207316
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
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
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
3-benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2948745
ethyl 5-isopropyl-2-({[(2-phenylethyl)amino]carbonothioyl}amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 2959784
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 2816746) is diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is WXUGAJBZTOQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-3-27-19(25)17-15-10-11-24(21(26)28-4-2)13-16(15)30-18(17)23-20(29)22-12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H2,22,23,29).
What are the key properties of diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 2816746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).