ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate

C23H23N3O7S2 — CID 126121893

IUPACethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C23H23N3O7S2/c1-4-33-23(28)20-15(3)19(21(27)24-13-16-8-6-5-7-9-16)22(34-20)25-35(31,32)18-12-17(26(29)30)11-10-14(18)2/h5-12,25H,4,13H2,1-3H3,(H,24,27)
InChIKeyMUVUBFXZGPHBRM-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.18
Rot. Bonds9

About ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate

ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 126121893) has the molecular formula C23H23N3O7S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
PubChem CID126121893
Molecular FormulaC23H23N3O7S2
Molecular Weight517.59 g/mol
Exact Mass517.10
IUPAC Nameethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C23H23N3O7S2/c1-4-33-23(28)20-15(3)19(21(27)24-13-16-8-6-5-7-9-16)22(34-20)25-35(31,32)18-12-17(26(29)30)11-10-14(18)2/h5-12,25H,4,13H2,1-3H3,(H,24,27)
InChIKeyMUVUBFXZGPHBRM-UHFFFAOYSA-N
XLogP4.18
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
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 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate (CID 126121893) is ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is MUVUBFXZGPHBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S2/c1-4-33-23(28)20-15(3)19(21(27)24-13-16-8-6-5-7-9-16)22(34-20)25-35(31,32)18-12-17(26(29)30)11-10-14(18)2/h5-12,25H,4,13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 126121893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).