ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride

C23H25ClN2O3S2 — CID 163325865

IUPACethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)cc1.Cl
InChIInChI=1S/C23H24N2O3S2.ClH/c1-2-28-23(27)15-9-11-16(12-10-15)25-21(26)20-18-7-3-4-8-19(18)30-22(20)24-14-17-6-5-13-29-17;/h5-6,9-13,24H,2-4,7-8,14H2,1H3,(H,25,26);1H
InChIKeyKJLNVRMNMOSEDQ-UHFFFAOYSA-N
MW477.05 g/mol
LogP6.15
Rot. Bonds7

About ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride

ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride (PubChem CID 163325865) has the molecular formula C23H25ClN2O3S2 and a molecular weight of 477.05 g/mol. Its IUPAC name is ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
PubChem CID163325865
Molecular FormulaC23H25ClN2O3S2
Molecular Weight477.05 g/mol
Exact Mass476.10
IUPAC Nameethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)cc1.Cl
InChIInChI=1S/C23H24N2O3S2.ClH/c1-2-28-23(27)15-9-11-16(12-10-15)25-21(26)20-18-7-3-4-8-19(18)30-22(20)24-14-17-6-5-13-29-17;/h5-6,9-13,24H,2-4,7-8,14H2,1H3,(H,25,26);1H
InChIKeyKJLNVRMNMOSEDQ-UHFFFAOYSA-N
XLogP6.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5140977
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373
ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3635177
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4611915
ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
CID 2297523
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
CID 769095
ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 169448265
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681933
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride (CID 163325865) is ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride is CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)cc1.Cl.
What is the InChIKey of ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is KJLNVRMNMOSEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2.ClH/c1-2-28-23(27)15-9-11-16(12-10-15)25-21(26)20-18-7-3-4-8-19(18)30-22(20)24-14-17-6-5-13-29-17;/h5-6,9-13,24H,2-4,7-8,14H2,1H3,(H,25,26);1H.
What are the key properties of ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride?
ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 477.05 g/mol, XLogP of 6.15, 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)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 163325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).