ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate

C14H14N2O6S2 — CID 4115504

IUPACethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(=O)OC)c2c1N
InChIInChI=1S/C14H14N2O6S2/c1-3-22-14(18)13-12(15)11-8(23-6-10(17)21-2)4-7(16(19)20)5-9(11)24-13/h4-5H,3,6,15H2,1-2H3
InChIKeyGSLNSXRNEUHTCZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.83
Rot. Bonds6

About ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate

ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate (PubChem CID 4115504) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate
PubChem CID4115504
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC Nameethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(=O)OC)c2c1N
InChIInChI=1S/C14H14N2O6S2/c1-3-22-14(18)13-12(15)11-8(23-6-10(17)21-2)4-7(16(19)20)5-9(11)24-13/h4-5H,3,6,15H2,1-2H3
InChIKeyGSLNSXRNEUHTCZ-UHFFFAOYSA-N
XLogP2.83
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate (CID 4115504) is ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(=O)OC)c2c1N.
What is the InChIKey of ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is GSLNSXRNEUHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S2/c1-3-22-14(18)13-12(15)11-8(23-6-10(17)21-2)4-7(16(19)20)5-9(11)24-13/h4-5H,3,6,15H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate?
ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2-methoxy-2-oxoethyl)sulfanyl-6-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4115504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).