[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C20H21NO4S — CID 8014061

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO4S/c1-24-18-11-16(26-2)8-9-17(18)20(23)25-12-19(22)21-15-7-6-13-4-3-5-14(13)10-15/h6-11H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyJQZOSYVYEFHCFT-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.70
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014061) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014061
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO4S/c1-24-18-11-16(26-2)8-9-17(18)20(23)25-12-19(22)21-15-7-6-13-4-3-5-14(13)10-15/h6-11H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyJQZOSYVYEFHCFT-UHFFFAOYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-methoxy-4-methylsulfanylbenzamide
CID 2124983
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014067
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014061) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is JQZOSYVYEFHCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-24-18-11-16(26-2)8-9-17(18)20(23)25-12-19(22)21-15-7-6-13-4-3-5-14(13)10-15/h6-11H,3-5,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 371.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).