methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate

C16H16N2O5S — CID 2163817

IUPACmethyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C16H16N2O5S/c1-4-12-9(2)24-15(13(12)16(20)23-3)17-14(19)10-5-7-11(8-6-10)18(21)22/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyJZAXIBZQFBWVNI-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2163817) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID2163817
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namemethyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C16H16N2O5S/c1-4-12-9(2)24-15(13(12)16(20)23-3)17-14(19)10-5-7-11(8-6-10)18(21)22/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyJZAXIBZQFBWVNI-UHFFFAOYSA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 2163817) is methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is JZAXIBZQFBWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-4-12-9(2)24-15(13(12)16(20)23-3)17-14(19)10-5-7-11(8-6-10)18(21)22/h5-8H,4H2,1-3H3,(H,17,19).
What are the key properties of methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2163817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).