5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid

C23H26O3S2 — CID 19068264

IUPAC5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(SCc2cc(C(=O)O)cs2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26O3S2/c1-26-21-3-2-18(28-13-19-7-17(12-27-19)22(24)25)8-20(21)23-9-14-4-15(10-23)6-16(5-14)11-23/h2-3,7-8,12,14-16H,4-6,9-11,13H2,1H3,(H,24,25)
InChIKeyDMXPTZZWZDBYKN-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.22
Rot. Bonds6

About 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid

5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid (PubChem CID 19068264) has the molecular formula C23H26O3S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid
PubChem CID19068264
Molecular FormulaC23H26O3S2
Molecular Weight414.59 g/mol
Exact Mass414.13
IUPAC Name5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(SCc2cc(C(=O)O)cs2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26O3S2/c1-26-21-3-2-18(28-13-19-7-17(12-27-19)22(24)25)8-20(21)23-9-14-4-15(10-23)6-16(5-14)11-23/h2-3,7-8,12,14-16H,4-6,9-11,13H2,1H3,(H,24,25)
InChIKeyDMXPTZZWZDBYKN-UHFFFAOYSA-N
XLogP6.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid (CID 19068264) is 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid is COc1ccc(SCc2cc(C(=O)O)cs2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid?
The InChIKey is DMXPTZZWZDBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S2/c1-26-21-3-2-18(28-13-19-7-17(12-27-19)22(24)25)8-20(21)23-9-14-4-15(10-23)6-16(5-14)11-23/h2-3,7-8,12,14-16H,4-6,9-11,13H2,1H3,(H,24,25).
What are the key properties of 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid?
5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 19068264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).