5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide

C12H13NO2S2 — CID 10468202

IUPAC5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
SMILESCC(C)Sc1c(C(N)=O)sc2ccc(O)cc12
InChIInChI=1S/C12H13NO2S2/c1-6(2)16-10-8-5-7(14)3-4-9(8)17-11(10)12(13)15/h3-6,14H,1-2H3,(H2,13,15)
InChIKeyQCUDZCMETFZARH-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.21
Rot. Bonds3

About 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide

5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide (PubChem CID 10468202) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
PubChem CID10468202
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
SMILESCC(C)Sc1c(C(N)=O)sc2ccc(O)cc12
InChIInChI=1S/C12H13NO2S2/c1-6(2)16-10-8-5-7(14)3-4-9(8)17-11(10)12(13)15/h3-6,14H,1-2H3,(H2,13,15)
InChIKeyQCUDZCMETFZARH-UHFFFAOYSA-N
XLogP3.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3,4-Dihydro-9-hydroxy-10-iodo[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one
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1-(5-Hydroxy-1-benzothiophen-2-yl)ethan-1-one
CID 12235681
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5-Hydroxy-3-isopropoxy-benzo[b]thiophene-2-carboxylic acid amide
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CID 10105576
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CID 10518122
5-Methoxy-3-(phenylthio)benzo[b]thiophene-2-carboxamide
CID 10615268
5-[(2-Carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]pentanoic acid
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CID 10824775

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide (CID 10468202) is 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide is CC(C)Sc1c(C(N)=O)sc2ccc(O)cc12.
What is the InChIKey of 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
The InChIKey is QCUDZCMETFZARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-6(2)16-10-8-5-7(14)3-4-9(8)17-11(10)12(13)15/h3-6,14H,1-2H3,(H2,13,15).
What are the key properties of 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide has a molecular weight of 267.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10468202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).