[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C18H18N2O7S — CID 2615498

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2SC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O7S/c1-25-14-8-11(13(20(23)24)9-15(14)26-2)18(22)27-10-17(21)19-12-6-4-5-7-16(12)28-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyJVEKYXPZOSNYTF-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.13
Rot. Bonds8

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2615498) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2615498
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2SC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O7S/c1-25-14-8-11(13(20(23)24)9-15(14)26-2)18(22)27-10-17(21)19-12-6-4-5-7-16(12)28-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyJVEKYXPZOSNYTF-UHFFFAOYSA-N
XLogP3.13
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.13
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'}

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193937
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2615498) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)Nc2ccccc2SC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is JVEKYXPZOSNYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-25-14-8-11(13(20(23)24)9-15(14)26-2)18(22)27-10-17(21)19-12-6-4-5-7-16(12)28-3/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 406.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2615498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).