methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C15H13N3O3S2 — CID 7589058

IUPACmethyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1
InChIInChI=1S/C15H13N3O3S2/c1-21-15(20)18-5-4-9-10(7-16)14(23-12(9)8-18)17-13(19)11-3-2-6-22-11/h2-3,6H,4-5,8H2,1H3,(H,17,19)
InChIKeyCYRZVCBSCPNRIE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.06
Rot. Bonds2

About methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 7589058) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID7589058
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Namemethyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1
InChIInChI=1S/C15H13N3O3S2/c1-21-15(20)18-5-4-9-10(7-16)14(23-12(9)8-18)17-13(19)11-3-2-6-22-11/h2-3,6H,4-5,8H2,1H3,(H,17,19)
InChIKeyCYRZVCBSCPNRIE-UHFFFAOYSA-N
XLogP3.06
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 7589058) is methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1.
What is the InChIKey of methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CYRZVCBSCPNRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-21-15(20)18-5-4-9-10(7-16)14(23-12(9)8-18)17-13(19)11-3-2-6-22-11/h2-3,6H,4-5,8H2,1H3,(H,17,19).
What are the key properties of methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(thiophene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 7589058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).