ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C26H26N2O7S2 — CID 3976388

IUPACethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26N2O7S2/c1-4-34-26(31)23-18(12-16(2)3)15-36-24(23)27-22(29)14-35-25(30)17-10-11-21(20(13-17)28(32)33)37-19-8-6-5-7-9-19/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,27,29)
InChIKeyXAOOWXIRMXOVLH-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.98
Rot. Bonds11

About ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 3976388) has the molecular formula C26H26N2O7S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID3976388
Molecular FormulaC26H26N2O7S2
Molecular Weight542.64 g/mol
Exact Mass542.12
IUPAC Nameethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26N2O7S2/c1-4-34-26(31)23-18(12-16(2)3)15-36-24(23)27-22(29)14-35-25(30)17-10-11-21(20(13-17)28(32)33)37-19-8-6-5-7-9-19/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,27,29)
InChIKeyXAOOWXIRMXOVLH-UHFFFAOYSA-N
XLogP5.98
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
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

ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513
ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16958673
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 4-(2-methylpropyl)-2-[[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4007765
ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 16958710
ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 42969445
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 3976388) is ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is XAOOWXIRMXOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S2/c1-4-34-26(31)23-18(12-16(2)3)15-36-24(23)27-22(29)14-35-25(30)17-10-11-21(20(13-17)28(32)33)37-19-8-6-5-7-9-19/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,27,29).
What are the key properties of ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3976388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).