pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C25H24N4O4S — CID 89032885

IUPACpyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccccc1/C=C/C(=O)NC1SC2=C(CCN(C(=O)OCc3ccncc3)C2)C1C#N
InChIInChI=1S/C25H24N4O4S/c1-32-21-5-3-2-4-18(21)6-7-23(30)28-24-20(14-26)19-10-13-29(15-22(19)34-24)25(31)33-16-17-8-11-27-12-9-17/h2-9,11-12,20,24H,10,13,15-16H2,1H3,(H,28,30)/b7-6+
InChIKeyDUTZMAONWCZXFD-VOTSOKGWSA-N
MW476.56 g/mol
LogP3.73
Rot. Bonds6

About pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 89032885) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID89032885
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Namepyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccccc1/C=C/C(=O)NC1SC2=C(CCN(C(=O)OCc3ccncc3)C2)C1C#N
InChIInChI=1S/C25H24N4O4S/c1-32-21-5-3-2-4-18(21)6-7-23(30)28-24-20(14-26)19-10-13-29(15-22(19)34-24)25(31)33-16-17-8-11-27-12-9-17/h2-9,11-12,20,24H,10,13,15-16H2,1H3,(H,28,30)/b7-6+
InChIKeyDUTZMAONWCZXFD-VOTSOKGWSA-N
XLogP3.73
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 89032885) is pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccccc1/C=C/C(=O)NC1SC2=C(CCN(C(=O)OCc3ccncc3)C2)C1C#N.
What is the InChIKey of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is DUTZMAONWCZXFD-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-32-21-5-3-2-4-18(21)6-7-23(30)28-24-20(14-26)19-10-13-29(15-22(19)34-24)25(31)33-16-17-8-11-27-12-9-17/h2-9,11-12,20,24H,10,13,15-16H2,1H3,(H,28,30)/b7-6+.
What are the key properties of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 89032885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).