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

C21H21N3O5S2 — CID 5203136

IUPACdiethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H21N3O5S2/c1-3-28-20(26)17-13-7-8-24(21(27)29-4-2)10-16(13)31-19(17)23-18(25)12-5-6-14-15(9-12)30-11-22-14/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,23,25)
InChIKeyAHQZTCBIWZCWDI-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.30
Rot. Bonds5

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

diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 5203136) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID5203136
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Namediethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H21N3O5S2/c1-3-28-20(26)17-13-7-8-24(21(27)29-4-2)10-16(13)31-19(17)23-18(25)12-5-6-14-15(9-12)30-11-22-14/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,23,25)
InChIKeyAHQZTCBIWZCWDI-UHFFFAOYSA-N
XLogP4.30
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4568036
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
diethyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028588
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046
methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589124
diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3437323
diethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5188509
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4231959

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 5203136) is diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is AHQZTCBIWZCWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-3-28-20(26)17-13-7-8-24(21(27)29-4-2)10-16(13)31-19(17)23-18(25)12-5-6-14-15(9-12)30-11-22-14/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,23,25).
What are the key properties of diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 5203136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).