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

C25H29N5O3S — CID 163448597

IUPAC2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC/N=C/c1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCCn1ccnc1C)C2
InChIInChI=1S/C25H29N5O3S/c1-18-27-11-13-29(18)14-15-33-25(32)30-12-10-20-21(16-26-2)24(34-22(20)17-30)28-23(31)9-8-19-6-4-3-5-7-19/h3-7,11,13,16H,8-10,12,14-15,17H2,1-2H3,(H,28,31)/b26-16+
InChIKeyBERAIEQFCVTECU-WGOQTCKBSA-N
MW479.61 g/mol
LogP4.07
Rot. Bonds8

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

2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 163448597) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID163448597
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC/N=C/c1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCCn1ccnc1C)C2
InChIInChI=1S/C25H29N5O3S/c1-18-27-11-13-29(18)14-15-33-25(32)30-12-10-20-21(16-26-2)24(34-22(20)17-30)28-23(31)9-8-19-6-4-3-5-7-19/h3-7,11,13,16H,8-10,12,14-15,17H2,1-2H3,(H,28,31)/b26-16+
InChIKeyBERAIEQFCVTECU-WGOQTCKBSA-N
XLogP4.07
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 163448597) is 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C/N=C/c1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCCn1ccnc1C)C2.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is BERAIEQFCVTECU-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18-27-11-13-29(18)14-15-33-25(32)30-12-10-20-21(16-26-2)24(34-22(20)17-30)28-23(31)9-8-19-6-4-3-5-7-19/h3-7,11,13,16H,8-10,12,14-15,17H2,1-2H3,(H,28,31)/b26-16+.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 163448597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).