[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C16H14N4O7S — CID 2509659

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O7S/c17-14(23)11-4-5-28-16(11)19-12(21)8-27-13(22)7-18-15(24)9-2-1-3-10(6-9)20(25)26/h1-6H,7-8H2,(H2,17,23)(H,18,24)(H,19,21)
InChIKeyWCGVNOHRDGETKJ-UHFFFAOYSA-N
MW406.38 g/mol
LogP0.67
Rot. Bonds8

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 2509659) has the molecular formula C16H14N4O7S and a molecular weight of 406.38 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID2509659
Molecular FormulaC16H14N4O7S
Molecular Weight406.38 g/mol
Exact Mass406.06
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O7S/c17-14(23)11-4-5-28-16(11)19-12(21)8-27-13(22)7-18-15(24)9-2-1-3-10(6-9)20(25)26/h1-6H,7-8H2,(H2,17,23)(H,18,24)(H,19,21)
InChIKeyWCGVNOHRDGETKJ-UHFFFAOYSA-N
XLogP0.67
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
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 [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 2509659) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is WCGVNOHRDGETKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O7S/c17-14(23)11-4-5-28-16(11)19-12(21)8-27-13(22)7-18-15(24)9-2-1-3-10(6-9)20(25)26/h1-6H,7-8H2,(H2,17,23)(H,18,24)(H,19,21).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 406.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2509659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).