N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide

C22H23NO2S — CID 42962233

IUPACN-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CSc1ccc(OCC)cc1)C1CCc2ccccc21
InChIInChI=1S/C22H23NO2S/c1-3-15-23(21-14-9-17-7-5-6-8-20(17)21)22(24)16-26-19-12-10-18(11-13-19)25-4-2/h1,5-8,10-13,21H,4,9,14-16H2,2H3
InChIKeyYMIQPCVEBNKFAW-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.33
Rot. Bonds7

About N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide

N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide (PubChem CID 42962233) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
PubChem CID42962233
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC NameN-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CSc1ccc(OCC)cc1)C1CCc2ccccc21
InChIInChI=1S/C22H23NO2S/c1-3-15-23(21-14-9-17-7-5-6-8-20(17)21)22(24)16-26-19-12-10-18(11-13-19)25-4-2/h1,5-8,10-13,21H,4,9,14-16H2,2H3
InChIKeyYMIQPCVEBNKFAW-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
CID 71622933
but-1-yne;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoro-N-prop-2-ynylacetamide
CID 160692005
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
CID 146510375
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551310
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60510407

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide (CID 42962233) is N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide is C#CCN(C(=O)CSc1ccc(OCC)cc1)C1CCc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is YMIQPCVEBNKFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-3-15-23(21-14-9-17-7-5-6-8-20(17)21)22(24)16-26-19-12-10-18(11-13-19)25-4-2/h1,5-8,10-13,21H,4,9,14-16H2,2H3.
What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide?
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 365.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 42962233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).