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

C23H26O3S2 — CID 23212593

IUPAC4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(SCc2scc(C(=O)O)c2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H26O3S2/c1-26-17-2-4-18(5-3-17)27-13-20-21(19(12-28-20)22(24)25)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,12,14-16H,6-11,13H2,1H3,(H,24,25)
InChIKeyMTNRVXKUJOZYGB-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.22
Rot. Bonds6

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

4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid (PubChem CID 23212593) has the molecular formula C23H26O3S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid
PubChem CID23212593
Molecular FormulaC23H26O3S2
Molecular Weight414.59 g/mol
Exact Mass414.13
IUPAC Name4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(SCc2scc(C(=O)O)c2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H26O3S2/c1-26-17-2-4-18(5-3-17)27-13-20-21(19(12-28-20)22(24)25)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,12,14-16H,6-11,13H2,1H3,(H,24,25)
InChIKeyMTNRVXKUJOZYGB-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 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid (CID 23212593) is 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid is COc1ccc(SCc2scc(C(=O)O)c2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid?
The InChIKey is MTNRVXKUJOZYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S2/c1-26-17-2-4-18(5-3-17)27-13-20-21(19(12-28-20)22(24)25)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,12,14-16H,6-11,13H2,1H3,(H,24,25).
What are the key properties of 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid?
4-(1-adamantyl)-5-[(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 4-(1-adamantyl)-5-[(4-methoxyphenyl)sulfanylmethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 23212593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).