ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H24N4O3S2 — CID 2007903

IUPACethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H24N4O3S2/c1-2-30-22(29)20-17-9-12-27(13-16-7-4-3-5-8-16)14-18(17)32-21(20)26-19(28)15-31-23-24-10-6-11-25-23/h3-8,10-11H,2,9,12-15H2,1H3,(H,26,28)
InChIKeyDTWIIKJJMVZEDY-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.00
Rot. Bonds8

About ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 2007903) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID2007903
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Nameethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H24N4O3S2/c1-2-30-22(29)20-17-9-12-27(13-16-7-4-3-5-8-16)14-18(17)32-21(20)26-19(28)15-31-23-24-10-6-11-25-23/h3-8,10-11H,2,9,12-15H2,1H3,(H,26,28)
InChIKeyDTWIIKJJMVZEDY-UHFFFAOYSA-N
XLogP4.00
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 2007903) is ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is DTWIIKJJMVZEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-2-30-22(29)20-17-9-12-27(13-16-7-4-3-5-8-16)14-18(17)32-21(20)26-19(28)15-31-23-24-10-6-11-25-23/h3-8,10-11H,2,9,12-15H2,1H3,(H,26,28).
What are the key properties of ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 2007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).