2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H26N4O4S — CID 11857814

IUPAC2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2cccnc2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-33-20-6-2-4-18(14-20)7-8-24(31)29-25-22(15-27)21-9-12-30(17-23(21)35-25)26(32)34-13-10-19-5-3-11-28-16-19/h2-6,11,14,16H,7-10,12-13,17H2,1H3,(H,29,31)
InChIKeyMISJMGHJINRMJG-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.33
Rot. Bonds8

About 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857814) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857814
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2cccnc2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-33-20-6-2-4-18(14-20)7-8-24(31)29-25-22(15-27)21-9-12-30(17-23(21)35-25)26(32)34-13-10-19-5-3-11-28-16-19/h2-6,11,14,16H,7-10,12-13,17H2,1H3,(H,29,31)
InChIKeyMISJMGHJINRMJG-UHFFFAOYSA-N
XLogP4.33
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857814) is 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2cccnc2)C3)c1.
What is the InChIKey of 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is MISJMGHJINRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-33-20-6-2-4-18(14-20)7-8-24(31)29-25-22(15-27)21-9-12-30(17-23(21)35-25)26(32)34-13-10-19-5-3-11-28-16-19/h2-6,11,14,16H,7-10,12-13,17H2,1H3,(H,29,31).
What are the key properties of 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).