[2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C17H18N2O5S — CID 2411698

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)11-4-6-12(7-5-11)18-14(20)10-24-16(21)13-8-9-15(25-13)19(22)23/h4-9H,10H2,1-3H3,(H,18,20)
InChIKeyPQGSYPIKDTVBJW-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.75
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2411698) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2411698
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)11-4-6-12(7-5-11)18-14(20)10-24-16(21)13-8-9-15(25-13)19(22)23/h4-9H,10H2,1-3H3,(H,18,20)
InChIKeyPQGSYPIKDTVBJW-UHFFFAOYSA-N
XLogP3.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.75
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

[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2402260
[2-(Benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2416409
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2527204
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester
CID 3303189
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352144
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2-ethyl-phenylcarbamoyl)-methyl ester
CID 724994
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 2364067

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2411698) is [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is PQGSYPIKDTVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2,3)11-4-6-12(7-5-11)18-14(20)10-24-16(21)13-8-9-15(25-13)19(22)23/h4-9H,10H2,1-3H3,(H,18,20).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2411698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).