4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H23NO3S — CID 15295917

IUPAC4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2(CS)Cc3ccccc3C2)CC1
InChIInChI=1S/C18H23NO3S/c20-16(21)12-5-7-15(8-6-12)19-17(22)18(11-23)9-13-3-1-2-4-14(13)10-18/h1-4,12,15,23H,5-11H2,(H,19,22)(H,20,21)
InChIKeyCTEZMYCUWMNYFZ-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.46
Rot. Bonds4

About 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 15295917) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID15295917
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2(CS)Cc3ccccc3C2)CC1
InChIInChI=1S/C18H23NO3S/c20-16(21)12-5-7-15(8-6-12)19-17(22)18(11-23)9-13-3-1-2-4-14(13)10-18/h1-4,12,15,23H,5-11H2,(H,19,22)(H,20,21)
InChIKeyCTEZMYCUWMNYFZ-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611504
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid
CID 66397056
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905
4-(2,3-dihydro-1H-indene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119229646
4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611505
4-[[1-(2-chlorophenyl)cyclopropyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122008314
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
N-(4-aminocyclohexyl)-1-benzylcyclopropane-1-carboxamide
CID 119477938
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
4-[[3-(2-chlorophenyl)cyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122015655
3-[(1-phenylcyclobutanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030740
4-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 60809354

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 15295917) is 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C2(CS)Cc3ccccc3C2)CC1.
What is the InChIKey of 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CTEZMYCUWMNYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-16(21)12-5-7-15(8-6-12)19-17(22)18(11-23)9-13-3-1-2-4-14(13)10-18/h1-4,12,15,23H,5-11H2,(H,19,22)(H,20,21).
What are the key properties of 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 15295917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).