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

C15H13N3O6S — CID 16796664

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S/c16-14(21)10-5-6-25-15(10)17-12(19)8-24-13(20)7-9-3-1-2-4-11(9)18(22)23/h1-6H,7-8H2,(H2,16,21)(H,17,19)
InChIKeyCRDSMSHLIFJWBR-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.48
Rot. Bonds7

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

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 16796664) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID16796664
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S/c16-14(21)10-5-6-25-15(10)17-12(19)8-24-13(20)7-9-3-1-2-4-11(9)18(22)23/h1-6H,7-8H2,(H2,16,21)(H,17,19)
InChIKeyCRDSMSHLIFJWBR-UHFFFAOYSA-N
XLogP1.48
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-nitrophenyl)acetate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 16796664) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is CRDSMSHLIFJWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c16-14(21)10-5-6-25-15(10)17-12(19)8-24-13(20)7-9-3-1-2-4-11(9)18(22)23/h1-6H,7-8H2,(H2,16,21)(H,17,19).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 363.35 g/mol, XLogP of 1.48, 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] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 16796664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).