[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C17H11N3O5S2 — CID 8732127

IUPAC[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C17H11N3O5S2/c1-9(15(21)19-16-10(8-18)4-5-26-16)25-17(22)14-7-11-6-12(20(23)24)2-3-13(11)27-14/h2-7,9H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyWVGGCZRTHXQVHW-VIFPVBQESA-N
MW401.43 g/mol
LogP3.93
Rot. Bonds5

About [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8732127) has the molecular formula C17H11N3O5S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8732127
Molecular FormulaC17H11N3O5S2
Molecular Weight401.43 g/mol
Exact Mass401.01
IUPAC Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C17H11N3O5S2/c1-9(15(21)19-16-10(8-18)4-5-26-16)25-17(22)14-7-11-6-12(20(23)24)2-3-13(11)27-14/h2-7,9H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyWVGGCZRTHXQVHW-VIFPVBQESA-N
XLogP3.93
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
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'}

Analyze [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806765

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 8732127) is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is WVGGCZRTHXQVHW-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11N3O5S2/c1-9(15(21)19-16-10(8-18)4-5-26-16)25-17(22)14-7-11-6-12(20(23)24)2-3-13(11)27-14/h2-7,9H,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8732127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).