ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H27N3O4S — CID 68610360

IUPACethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)C[C@H](C)c3ccccc3OCC)c2C#N)C1
InChIInChI=1S/C23H27N3O4S/c1-4-29-19-9-7-6-8-16(19)15(3)12-21(27)25-22-18(13-24)17-10-11-26(14-20(17)31-22)23(28)30-5-2/h6-9,15H,4-5,10-12,14H2,1-3H3,(H,25,27)/t15-/m0/s1
InChIKeyISRSFKVZGIRDJK-HNNXBMFYSA-N
MW441.55 g/mol
LogP4.67
Rot. Bonds7

About ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68610360) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID68610360
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)C[C@H](C)c3ccccc3OCC)c2C#N)C1
InChIInChI=1S/C23H27N3O4S/c1-4-29-19-9-7-6-8-16(19)15(3)12-21(27)25-22-18(13-24)17-10-11-26(14-20(17)31-22)23(28)30-5-2/h6-9,15H,4-5,10-12,14H2,1-3H3,(H,25,27)/t15-/m0/s1
InChIKeyISRSFKVZGIRDJK-HNNXBMFYSA-N
XLogP4.67
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607063
N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)butanamide
CID 11990775
ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993633
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607836
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497
ethyl 3-cyano-2-[[2-(2-fluorophenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993631
ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4062915
ethyl 3-cyano-2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4122296
2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609474
(2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59345911
3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 91314222
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68610360) is ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)C[C@H](C)c3ccccc3OCC)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ISRSFKVZGIRDJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-29-19-9-7-6-8-16(19)15(3)12-21(27)25-22-18(13-24)17-10-11-26(14-20(17)31-22)23(28)30-5-2/h6-9,15H,4-5,10-12,14H2,1-3H3,(H,25,27)/t15-/m0/s1.
What are the key properties of ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68610360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).