ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H22N4O3S — CID 2816592

IUPACethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CN3CCc4ccccc43)c2C#N)C1
InChIInChI=1S/C21H22N4O3S/c1-2-28-21(27)25-10-8-15-16(11-22)20(29-18(15)12-25)23-19(26)13-24-9-7-14-5-3-4-6-17(14)24/h3-6H,2,7-10,12-13H2,1H3,(H,23,26)
InChIKeyHKJONPXSQFRXIK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.14
Rot. Bonds4

About ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 2816592) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID2816592
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CN3CCc4ccccc43)c2C#N)C1
InChIInChI=1S/C21H22N4O3S/c1-2-28-21(27)25-10-8-15-16(11-22)20(29-18(15)12-25)23-19(26)13-24-9-7-14-5-3-4-6-17(14)24/h3-6H,2,7-10,12-13H2,1H3,(H,23,26)
InChIKeyHKJONPXSQFRXIK-UHFFFAOYSA-N
XLogP3.14
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 2816592) is ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCc4ccccc43)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HKJONPXSQFRXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-28-21(27)25-10-8-15-16(11-22)20(29-18(15)12-25)23-19(26)13-24-9-7-14-5-3-4-6-17(14)24/h3-6H,2,7-10,12-13H2,1H3,(H,23,26).
What are the key properties of ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 2816592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).