2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C28H35N5O4S — CID 143274891

IUPAC2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1cccc(C(C)CC(=O)Nc2sc3c(c2/C=N/C)CCN(C(=O)OCCn2ccnc2C)C3)c1
InChIInChI=1S/C28H35N5O4S/c1-5-36-22-8-6-7-21(16-22)19(2)15-26(34)31-27-24(17-29-4)23-9-11-33(18-25(23)38-27)28(35)37-14-13-32-12-10-30-20(32)3/h6-8,10,12,16-17,19H,5,9,11,13-15,18H2,1-4H3,(H,31,34)/b29-17+
InChIKeyKKSJVRKWJOXIMC-STBIYBPSSA-N
MW537.69 g/mol
LogP5.03
Rot. Bonds10

About 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 143274891) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID143274891
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1cccc(C(C)CC(=O)Nc2sc3c(c2/C=N/C)CCN(C(=O)OCCn2ccnc2C)C3)c1
InChIInChI=1S/C28H35N5O4S/c1-5-36-22-8-6-7-21(16-22)19(2)15-26(34)31-27-24(17-29-4)23-9-11-33(18-25(23)38-27)28(35)37-14-13-32-12-10-30-20(32)3/h6-8,10,12,16-17,19H,5,9,11,13-15,18H2,1-4H3,(H,31,34)/b29-17+
InChIKeyKKSJVRKWJOXIMC-STBIYBPSSA-N
XLogP5.03
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 143274891) is 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1cccc(C(C)CC(=O)Nc2sc3c(c2/C=N/C)CCN(C(=O)OCCn2ccnc2C)C3)c1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KKSJVRKWJOXIMC-STBIYBPSSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-5-36-22-8-6-7-21(16-22)19(2)15-26(34)31-27-24(17-29-4)23-9-11-33(18-25(23)38-27)28(35)37-14-13-32-12-10-30-20(32)3/h6-8,10,12,16-17,19H,5,9,11,13-15,18H2,1-4H3,(H,31,34)/b29-17+.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 537.69 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 2-[3-(3-ethoxyphenyl)butanoylamino]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 143274891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).