2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid

C14H16N2O2S2 — CID 81336828

IUPAC2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C1CCCc2sccc21
InChIInChI=1S/C14H16N2O2S2/c1-9-7-15-14(20-8-13(17)18)16(9)11-3-2-4-12-10(11)5-6-19-12/h5-7,11H,2-4,8H2,1H3,(H,17,18)
InChIKeyOBOGCBHBOPJNFX-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.36
Rot. Bonds4

About 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336828) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336828
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C1CCCc2sccc21
InChIInChI=1S/C14H16N2O2S2/c1-9-7-15-14(20-8-13(17)18)16(9)11-3-2-4-12-10(11)5-6-19-12/h5-7,11H,2-4,8H2,1H3,(H,17,18)
InChIKeyOBOGCBHBOPJNFX-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid (CID 81336828) is 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1C1CCCc2sccc21.
What is the InChIKey of 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is OBOGCBHBOPJNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-9-7-15-14(20-8-13(17)18)16(9)11-3-2-4-12-10(11)5-6-19-12/h5-7,11H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).