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

C22H27N3O5S — CID 70962223

IUPAC2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(C(C)CC(=O)NC2SC3=C(CCN(C(=O)OCCO)C3)C2C#N)c1
InChIInChI=1S/C22H27N3O5S/c1-14(15-4-3-5-16(11-15)29-2)10-20(27)24-21-18(12-23)17-6-7-25(13-19(17)31-21)22(28)30-9-8-26/h3-5,11,14,18,21,26H,6-10,13H2,1-2H3,(H,24,27)
InChIKeySLZBUFIIVLVKNA-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.61
Rot. Bonds7

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

2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70962223) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70962223
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(C(C)CC(=O)NC2SC3=C(CCN(C(=O)OCCO)C3)C2C#N)c1
InChIInChI=1S/C22H27N3O5S/c1-14(15-4-3-5-16(11-15)29-2)10-20(27)24-21-18(12-23)17-6-7-25(13-19(17)31-21)22(28)30-9-8-26/h3-5,11,14,18,21,26H,6-10,13H2,1-2H3,(H,24,27)
InChIKeySLZBUFIIVLVKNA-UHFFFAOYSA-N
XLogP2.61
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
CID 70867799
pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70823992
ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70987529
3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70987526
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
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3-methoxyphenyl)butanamide
CID 111972017
N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide
CID 70890884
pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11858120
N-(1-hydroxypentan-3-yl)-3-(3-methoxyphenyl)butanamide
CID 109479061
3-(3-methoxyphenyl)-N-piperidin-3-ylbutanamide;hydrochloride
CID 119427977
2-pyridin-4-ylethyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59345840
1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68610433

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70962223) is 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(C(C)CC(=O)NC2SC3=C(CCN(C(=O)OCCO)C3)C2C#N)c1.
What is the InChIKey of 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is SLZBUFIIVLVKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14(15-4-3-5-16(11-15)29-2)10-20(27)24-21-18(12-23)17-6-7-25(13-19(17)31-21)22(28)30-9-8-26/h3-5,11,14,18,21,26H,6-10,13H2,1-2H3,(H,24,27).
What are the key properties of 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70962223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).