ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C14H14N2O4S2 — CID 3124073

IUPACethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC(SC#N)C2=O
InChIInChI=1S/C14H14N2O4S2/c1-3-20-14(19)10-8-4-5-9(21-6-15)11(18)12(8)22-13(10)16-7(2)17/h9H,3-5H2,1-2H3,(H,16,17)
InChIKeyPKJWQXPBYWZSGK-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 3124073) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID3124073
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Nameethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC(SC#N)C2=O
InChIInChI=1S/C14H14N2O4S2/c1-3-20-14(19)10-8-4-5-9(21-6-15)11(18)12(8)22-13(10)16-7(2)17/h9H,3-5H2,1-2H3,(H,16,17)
InChIKeyPKJWQXPBYWZSGK-UHFFFAOYSA-N
XLogP2.59
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 135832827
ethyl 2-acetamido-7-[(2-acetamido-3-ethoxycarbonyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 4872732
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
methyl 2-acetamido-6-oxo-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate
CID 16639324
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3123927
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095016
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
propyl (6R)-2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2259472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 3124073) is ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CCC(SC#N)C2=O.
What is the InChIKey of ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is PKJWQXPBYWZSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-3-20-14(19)10-8-4-5-9(21-6-15)11(18)12(8)22-13(10)16-7(2)17/h9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3124073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).