ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H35N3O3S — CID 66637647

IUPACethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(CNCCN(CC)CC)c2)sc2c1CCCC2
InChIInChI=1S/C25H35N3O3S/c1-4-28(5-2)15-14-26-17-18-10-9-11-19(16-18)23(29)27-24-22(25(30)31-6-3)20-12-7-8-13-21(20)32-24/h9-11,16,26H,4-8,12-15,17H2,1-3H3,(H,27,29)
InChIKeyFKEWQTWYVXIKBA-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.49
Rot. Bonds11

About ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 66637647) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID66637647
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Nameethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(CNCCN(CC)CC)c2)sc2c1CCCC2
InChIInChI=1S/C25H35N3O3S/c1-4-28(5-2)15-14-26-17-18-10-9-11-19(16-18)23(29)27-24-22(25(30)31-6-3)20-12-7-8-13-21(20)32-24/h9-11,16,26H,4-8,12-15,17H2,1-3H3,(H,27,29)
InChIKeyFKEWQTWYVXIKBA-UHFFFAOYSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 66637647) is ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(CNCCN(CC)CC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FKEWQTWYVXIKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-4-28(5-2)15-14-26-17-18-10-9-11-19(16-18)23(29)27-24-22(25(30)31-6-3)20-12-7-8-13-21(20)32-24/h9-11,16,26H,4-8,12-15,17H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.64 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 66637647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).