ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate

C24H26N2O3S2 — CID 3601608

IUPACethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIInChI=1S/C24H26N2O3S2/c1-2-29-24(28)16-10-12-17(13-11-16)26-22(27)21-19-8-4-3-5-9-20(19)31-23(21)25-15-18-7-6-14-30-18/h6-7,10-14,25H,2-5,8-9,15H2,1H3,(H,26,27)
InChIKeyWJIVQDXFEBQBMM-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.12
Rot. Bonds7

About ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate

ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate (PubChem CID 3601608) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate
PubChem CID3601608
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC Nameethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIInChI=1S/C24H26N2O3S2/c1-2-29-24(28)16-10-12-17(13-11-16)26-22(27)21-19-8-4-3-5-9-20(19)31-23(21)25-15-18-7-6-14-30-18/h6-7,10-14,25H,2-5,8-9,15H2,1H3,(H,26,27)
InChIKeyWJIVQDXFEBQBMM-UHFFFAOYSA-N
XLogP6.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate (CID 3601608) is ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1.
What is the InChIKey of ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate?
The InChIKey is WJIVQDXFEBQBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-2-29-24(28)16-10-12-17(13-11-16)26-22(27)21-19-8-4-3-5-9-20(19)31-23(21)25-15-18-7-6-14-30-18/h6-7,10-14,25H,2-5,8-9,15H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate?
ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate has a molecular weight of 454.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3601608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).