ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate

C19H19NO4S2 — CID 171980814

IUPACethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(=O)CSc1ccccc1)CCCC2=O
InChIInChI=1S/C19H19NO4S2/c1-2-24-19(23)18-16(13-9-6-10-14(21)17(13)26-18)20-15(22)11-25-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,22)
InChIKeyNVCNJZBNVZBFLD-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.17
Rot. Bonds6

About ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate

ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate (PubChem CID 171980814) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate
PubChem CID171980814
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Nameethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(=O)CSc1ccccc1)CCCC2=O
InChIInChI=1S/C19H19NO4S2/c1-2-24-19(23)18-16(13-9-6-10-14(21)17(13)26-18)20-15(22)11-25-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,22)
InChIKeyNVCNJZBNVZBFLD-UHFFFAOYSA-N
XLogP4.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 2-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 2195901
ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
CID 665313
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate (CID 171980814) is ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(c1NC(=O)CSc1ccccc1)CCCC2=O.
What is the InChIKey of ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate?
The InChIKey is NVCNJZBNVZBFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-2-24-19(23)18-16(13-9-6-10-14(21)17(13)26-18)20-15(22)11-25-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,22).
What are the key properties of ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate?
ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 171980814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).