[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C16H13F2N3O8S — CID 41407219

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H13F2N3O8S/c1-27-10-4-8(9(21(25)26)5-11(10)29-16(17)18)15(24)28-6-12(22)20-14-7(13(19)23)2-3-30-14/h2-5,16H,6H2,1H3,(H2,19,23)(H,20,22)
InChIKeyNNNLXORCLUHRLI-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.16
Rot. Bonds9

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 41407219) has the molecular formula C16H13F2N3O8S and a molecular weight of 445.36 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID41407219
Molecular FormulaC16H13F2N3O8S
Molecular Weight445.36 g/mol
Exact Mass445.04
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H13F2N3O8S/c1-27-10-4-8(9(21(25)26)5-11(10)29-16(17)18)15(24)28-6-12(22)20-14-7(13(19)23)2-3-30-14/h2-5,16H,6H2,1H3,(H2,19,23)(H,20,22)
InChIKeyNNNLXORCLUHRLI-UHFFFAOYSA-N
XLogP2.16
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 41407219) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is NNNLXORCLUHRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O8S/c1-27-10-4-8(9(21(25)26)5-11(10)29-16(17)18)15(24)28-6-12(22)20-14-7(13(19)23)2-3-30-14/h2-5,16H,6H2,1H3,(H2,19,23)(H,20,22).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 445.36 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 41407219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).