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

C26H26N4O4S — CID 11858121

IUPACpyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2cccnc2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-17(19-6-3-7-20(12-19)33-2)11-24(31)29-25-22(13-27)21-8-10-30(15-23(21)35-25)26(32)34-16-18-5-4-9-28-14-18/h3-7,9,12,14,17H,8,10-11,15-16H2,1-2H3,(H,29,31)
InChIKeyANLCKNSKNXBCDS-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.85
Rot. Bonds7

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

pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11858121) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11858121
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Namepyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2cccnc2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-17(19-6-3-7-20(12-19)33-2)11-24(31)29-25-22(13-27)21-8-10-30(15-23(21)35-25)26(32)34-16-18-5-4-9-28-14-18/h3-7,9,12,14,17H,8,10-11,15-16H2,1-2H3,(H,29,31)
InChIKeyANLCKNSKNXBCDS-UHFFFAOYSA-N
XLogP4.85
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11858121) is pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2cccnc2)C3)c1.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ANLCKNSKNXBCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17(19-6-3-7-20(12-19)33-2)11-24(31)29-25-22(13-27)21-8-10-30(15-23(21)35-25)26(32)34-16-18-5-4-9-28-14-18/h3-7,9,12,14,17H,8,10-11,15-16H2,1-2H3,(H,29,31).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11858121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).