[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C16H13N3O6S — CID 2537555

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O6S/c17-15(22)11-7-8-26-16(11)18-13(20)9-25-14(21)6-5-10-3-1-2-4-12(10)19(23)24/h1-8H,9H2,(H2,17,22)(H,18,20)/b6-5+
InChIKeyTZQYXHSVVPCKKM-AATRIKPKSA-N
MW375.36 g/mol
LogP1.95
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2537555) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2537555
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O6S/c17-15(22)11-7-8-26-16(11)18-13(20)9-25-14(21)6-5-10-3-1-2-4-12(10)19(23)24/h1-8H,9H2,(H2,17,22)(H,18,20)/b6-5+
InChIKeyTZQYXHSVVPCKKM-AATRIKPKSA-N
XLogP1.95
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-Oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2402260
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2527204
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649435
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789436
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2411982
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2488930
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2509659
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852937
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 16796664
2-(2-Nitrobenzamido)thiophene-3-carboxamide
CID 4559795
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2537595

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2537555) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is TZQYXHSVVPCKKM-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13N3O6S/c17-15(22)11-7-8-26-16(11)18-13(20)9-25-14(21)6-5-10-3-1-2-4-12(10)19(23)24/h1-8H,9H2,(H2,17,22)(H,18,20)/b6-5+.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 375.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2537555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).