2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran

C16H15NO5S2 — CID 68715917

IUPAC2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran
SMILESCCOC(=O)c1oc2cccc(N(c3cccs3)S(=O)O)c2c1C
InChIInChI=1S/C16H15NO5S2/c1-3-21-16(18)15-10(2)14-11(6-4-7-12(14)22-15)17(24(19)20)13-8-5-9-23-13/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyKQQUPNCWKKDUDJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.25
Rot. Bonds5

About 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran

2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran (PubChem CID 68715917) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran
PubChem CID68715917
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran
SMILESCCOC(=O)c1oc2cccc(N(c3cccs3)S(=O)O)c2c1C
InChIInChI=1S/C16H15NO5S2/c1-3-21-16(18)15-10(2)14-11(6-4-7-12(14)22-15)17(24(19)20)13-8-5-9-23-13/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyKQQUPNCWKKDUDJ-UHFFFAOYSA-N
XLogP4.25
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
CID 86058915
ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
ethyl 5-fluoro-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 54073356
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
ethyl 1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxylate
CID 6623148
ethyl 2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxylate
CID 6624795
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
CID 21156197
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran?
The IUPAC name of 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran (CID 68715917) is 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran.
What is the SMILES notation for 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran?
The canonical SMILES for 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran is CCOC(=O)c1oc2cccc(N(c3cccs3)S(=O)O)c2c1C.
What is the InChIKey of 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran?
The InChIKey is KQQUPNCWKKDUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-3-21-16(18)15-10(2)14-11(6-4-7-12(14)22-15)17(24(19)20)13-8-5-9-23-13/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran?
2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran has a molecular weight of 365.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran is sourced from PubChem (CID 68715917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).