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

C24H23N5O3S — CID 11503570

IUPACpyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2)c1cccnc1
InChIInChI=1S/C24H23N5O3S/c1-16(18-5-3-8-27-13-18)10-22(30)28-23-20(11-25)19-6-9-29(14-21(19)33-23)24(31)32-15-17-4-2-7-26-12-17/h2-5,7-8,12-13,16H,6,9-10,14-15H2,1H3,(H,28,30)
InChIKeyKVOSTBOTXZNEQY-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.24
Rot. Bonds6

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

pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11503570) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11503570
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Namepyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2)c1cccnc1
InChIInChI=1S/C24H23N5O3S/c1-16(18-5-3-8-27-13-18)10-22(30)28-23-20(11-25)19-6-9-29(14-21(19)33-23)24(31)32-15-17-4-2-7-26-12-17/h2-5,7-8,12-13,16H,6,9-10,14-15H2,1H3,(H,28,30)
InChIKeyKVOSTBOTXZNEQY-UHFFFAOYSA-N
XLogP4.24
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.24
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-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11503570) is pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2)c1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KVOSTBOTXZNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-16(18-5-3-8-27-13-18)10-22(30)28-23-20(11-25)19-6-9-29(14-21(19)33-23)24(31)32-15-17-4-2-7-26-12-17/h2-5,7-8,12-13,16H,6,9-10,14-15H2,1H3,(H,28,30).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 461.55 g/mol, XLogP of 4.24, 6 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-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11503570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).