methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

C17H18N2O5S — CID 112845819

IUPACmethyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)12-6-5-10(9-13(12)19(22)23)14(20)18-15-11(7-8-25-15)16(21)24-4/h5-9H,1-4H3,(H,18,20)
InChIKeyGXAJURNUECKPJU-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.99
Rot. Bonds4

About methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 112845819) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID112845819
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)12-6-5-10(9-13(12)19(22)23)14(20)18-15-11(7-8-25-15)16(21)24-4/h5-9H,1-4H3,(H,18,20)
InChIKeyGXAJURNUECKPJU-UHFFFAOYSA-N
XLogP3.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.99
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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Related Compounds

methyl 2-(naphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7166904
methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78861277
(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
methyl 2-[(4-cyanobenzoyl)amino]thiophene-3-carboxylate
CID 4053233
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 2808577
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
methyl 2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 7166879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 112845819) is methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is GXAJURNUECKPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2,3)12-6-5-10(9-13(12)19(22)23)14(20)18-15-11(7-8-25-15)16(21)24-4/h5-9H,1-4H3,(H,18,20).
What are the key properties of methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 112845819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).