ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate

C22H28N4O5S — CID 2881541

IUPACethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(CC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O5S/c1-4-16-14-17(22(28)31-6-3)21(32-16)23-20(27)15-7-8-18(19(13-15)26(29)30)25-11-9-24(5-2)10-12-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,27)
InChIKeyMIBIEUGRFVNJRM-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.79
Rot. Bonds8

About ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate (PubChem CID 2881541) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate
PubChem CID2881541
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Nameethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(CC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O5S/c1-4-16-14-17(22(28)31-6-3)21(32-16)23-20(27)15-7-8-18(19(13-15)26(29)30)25-11-9-24(5-2)10-12-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,27)
InChIKeyMIBIEUGRFVNJRM-UHFFFAOYSA-N
XLogP3.79
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate (CID 2881541) is ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(CC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is MIBIEUGRFVNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-4-16-14-17(22(28)31-6-3)21(32-16)23-20(27)15-7-8-18(19(13-15)26(29)30)25-11-9-24(5-2)10-12-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-nitrobenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2881541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).