ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate

C27H30N4O5S — CID 2881921

IUPACethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O5S/c1-3-21-17-22(27(33)36-4-2)26(37-21)28-25(32)20-10-11-23(24(16-20)31(34)35)30-14-12-29(13-15-30)18-19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,28,32)
InChIKeyIWNNNMDGGSGDCK-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.97
Rot. Bonds9

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

ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 2881921) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID2881921
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Nameethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O5S/c1-3-21-17-22(27(33)36-4-2)26(37-21)28-25(32)20-10-11-23(24(16-20)31(34)35)30-14-12-29(13-15-30)18-19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,28,32)
InChIKeyIWNNNMDGGSGDCK-UHFFFAOYSA-N
XLogP4.97
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.97
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 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate (CID 2881921) is ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is IWNNNMDGGSGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-3-21-17-22(27(33)36-4-2)26(37-21)28-25(32)20-10-11-23(24(16-20)31(34)35)30-14-12-29(13-15-30)18-19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,28,32).
What are the key properties of ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-benzylpiperazin-1-yl)-3-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 2881921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).