ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H30N4O5S — CID 3811037

IUPACethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(N3CCN(CC)CC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C24H30N4O5S/c1-3-26-11-13-27(14-12-26)18-10-9-16(15-19(18)28(31)32)22(29)25-23-21(24(30)33-4-2)17-7-5-6-8-20(17)34-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,25,29)
InChIKeyGXIZODCOILKURM-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3811037) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3811037
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Nameethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(N3CCN(CC)CC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C24H30N4O5S/c1-3-26-11-13-27(14-12-26)18-10-9-16(15-19(18)28(31)32)22(29)25-23-21(24(30)33-4-2)17-7-5-6-8-20(17)34-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,25,29)
InChIKeyGXIZODCOILKURM-UHFFFAOYSA-N
XLogP4.11
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3811037) is ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(N3CCN(CC)CC3)c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GXIZODCOILKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-3-26-11-13-27(14-12-26)18-10-9-16(15-19(18)28(31)32)22(29)25-23-21(24(30)33-4-2)17-7-5-6-8-20(17)34-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,25,29).
What are the key properties of ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3811037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).