[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C16H21NO4S — CID 2338053

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C16H21NO4S/c1-20-14-9-12(22-2)7-8-13(14)16(19)21-10-15(18)17-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyULZUQZOMLKUYJZ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.63
Rot. Bonds6

About [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2338053) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2338053
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C16H21NO4S/c1-20-14-9-12(22-2)7-8-13(14)16(19)21-10-15(18)17-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyULZUQZOMLKUYJZ-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2636087
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200718
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075577
[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200777

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2338053) is [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is ULZUQZOMLKUYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-20-14-9-12(22-2)7-8-13(14)16(19)21-10-15(18)17-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 323.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2338053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).