ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C13H17NO4S — CID 95987557

IUPACethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(C)=O)CCC[C@H]2O
InChIInChI=1S/C13H17NO4S/c1-3-18-13(17)12-10(14-7(2)15)8-5-4-6-9(16)11(8)19-12/h9,16H,3-6H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyWSHLRYYYHKWWQG-SECBINFHSA-N
MW283.35 g/mol
LogP2.25
Rot. Bonds3

About ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 95987557) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID95987557
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(C)=O)CCC[C@H]2O
InChIInChI=1S/C13H17NO4S/c1-3-18-13(17)12-10(14-7(2)15)8-5-4-6-9(16)11(8)19-12/h9,16H,3-6H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyWSHLRYYYHKWWQG-SECBINFHSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1115383
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6962060
ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23761106
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
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 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 1015754
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772
ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate
CID 171980814
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 95987557) is ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(c1NC(C)=O)CCC[C@H]2O.
What is the InChIKey of ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is WSHLRYYYHKWWQG-SECBINFHSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-13(17)12-10(14-7(2)15)8-5-4-6-9(16)11(8)19-12/h9,16H,3-6H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 95987557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).