4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C23H27NO3S — CID 21099728

IUPAC4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1csc2ccccc12
InChIInChI=1S/C23H27NO3S/c1-22(2,17-12-28-18-6-4-3-5-16(17)18)20(25)24-19-14-7-13-8-15(19)11-23(9-13,10-14)21(26)27/h3-6,12-15,19H,7-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDAJDQCQJJNGACT-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.57
Rot. Bonds4

About 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 21099728) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID21099728
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1csc2ccccc12
InChIInChI=1S/C23H27NO3S/c1-22(2,17-12-28-18-6-4-3-5-16(17)18)20(25)24-19-14-7-13-8-15(19)11-23(9-13,10-14)21(26)27/h3-6,12-15,19H,7-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDAJDQCQJJNGACT-UHFFFAOYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
CID 21099698
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
CID 21099730
N-(2-adamantyl)-2-methyl-2-(2-methylphenyl)propanamide
CID 59658227
4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628251
(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 11590358
(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
CID 11537663

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 21099728) is 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1csc2ccccc12.
What is the InChIKey of 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is DAJDQCQJJNGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-22(2,17-12-28-18-6-4-3-5-16(17)18)20(25)24-19-14-7-13-8-15(19)11-23(9-13,10-14)21(26)27/h3-6,12-15,19H,7-11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 397.54 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-benzothiophen-3-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).