4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C10H13NO2S2 — CID 59229936

IUPAC4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(N)=O)c2c1C(O)CCC2
InChIInChI=1S/C10H13NO2S2/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h6,12H,2-4H2,1H3,(H2,11,13)
InChIKeyZHHALOREQBNSHA-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.94
Rot. Bonds2

About 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 59229936) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID59229936
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Name4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(N)=O)c2c1C(O)CCC2
InChIInChI=1S/C10H13NO2S2/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h6,12H,2-4H2,1H3,(H2,11,13)
InChIKeyZHHALOREQBNSHA-UHFFFAOYSA-N
XLogP1.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 59229936) is 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is CSc1sc(C(N)=O)c2c1C(O)CCC2.
What is the InChIKey of 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is ZHHALOREQBNSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h6,12H,2-4H2,1H3,(H2,11,13).
What are the key properties of 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 243.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 59229936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).