ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C27H35N3O5S — CID 17337147

IUPACethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCC(C(=O)OCC)C2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H35N3O5S/c1-3-34-26(32)20-11-8-13-29(16-20)18-23(31)28-25-24(27(33)35-4-2)21-12-14-30(17-22(21)36-25)15-19-9-6-5-7-10-19/h5-7,9-10,20H,3-4,8,11-18H2,1-2H3,(H,28,31)
InChIKeyYNKFQNLZXYEQHA-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.70
Rot. Bonds9

About ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 17337147) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID17337147
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nameethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCC(C(=O)OCC)C2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H35N3O5S/c1-3-34-26(32)20-11-8-13-29(16-20)18-23(31)28-25-24(27(33)35-4-2)21-12-14-30(17-22(21)36-25)15-19-9-6-5-7-10-19/h5-7,9-10,20H,3-4,8,11-18H2,1-2H3,(H,28,31)
InChIKeyYNKFQNLZXYEQHA-UHFFFAOYSA-N
XLogP3.70
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-benzyl-2-[(2-piperidin-1-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10388594
ethyl 6-benzyl-2-[(2-phenoxyacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2326953
ethyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806136
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29057867
ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973199
ethyl 6-benzyl-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2429393
ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17079029
ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121023558
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973337
ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4607066

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 17337147) is ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCCC(C(=O)OCC)C2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is YNKFQNLZXYEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-3-34-26(32)20-11-8-13-29(16-20)18-23(31)28-25-24(27(33)35-4-2)21-12-14-30(17-22(21)36-25)15-19-9-6-5-7-10-19/h5-7,9-10,20H,3-4,8,11-18H2,1-2H3,(H,28,31).
What are the key properties of ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 17337147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).