pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H28N4O4S — CID 11858207

IUPACpyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccccn2)C3)c1
InChIInChI=1S/C27H28N4O4S/c1-3-34-21-9-6-7-19(14-21)18(2)13-25(32)30-26-23(15-28)22-10-12-31(16-24(22)36-26)27(33)35-17-20-8-4-5-11-29-20/h4-9,11,14,18H,3,10,12-13,16-17H2,1-2H3,(H,30,32)
InChIKeyODTBADRRNRQTHL-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.24
Rot. Bonds8

About pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11858207) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11858207
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Namepyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccccn2)C3)c1
InChIInChI=1S/C27H28N4O4S/c1-3-34-21-9-6-7-19(14-21)18(2)13-25(32)30-26-23(15-28)22-10-12-31(16-24(22)36-26)27(33)35-17-20-8-4-5-11-29-20/h4-9,11,14,18H,3,10,12-13,16-17H2,1-2H3,(H,30,32)
InChIKeyODTBADRRNRQTHL-UHFFFAOYSA-N
XLogP5.24
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11858207) is pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccccn2)C3)c1.
What is the InChIKey of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ODTBADRRNRQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-3-34-21-9-6-7-19(14-21)18(2)13-25(32)30-26-23(15-28)22-10-12-31(16-24(22)36-26)27(33)35-17-20-8-4-5-11-29-20/h4-9,11,14,18H,3,10,12-13,16-17H2,1-2H3,(H,30,32).
What are the key properties of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11858207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).