[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C20H27NO3S — CID 11909285

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1ccc(SCCNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C20H27NO3S/c1-14-2-6-18(7-3-14)25-9-8-21-19(22)13-24-20(23)12-17-11-15-4-5-16(17)10-15/h2-3,6-7,15-17H,4-5,8-13H2,1H3,(H,21,22)/t15-,16+,17+/m0/s1
InChIKeyCSWUBXJEYGVNDF-GVDBMIGSSA-N
MW361.51 g/mol
LogP3.57
Rot. Bonds8

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11909285) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11909285
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1ccc(SCCNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C20H27NO3S/c1-14-2-6-18(7-3-14)25-9-8-21-19(22)13-24-20(23)12-17-11-15-4-5-16(17)10-15/h2-3,6-7,15-17H,4-5,8-13H2,1H3,(H,21,22)/t15-,16+,17+/m0/s1
InChIKeyCSWUBXJEYGVNDF-GVDBMIGSSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11929122
N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261915
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18557265
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175121
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932970
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 11915736
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937937
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937938
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937949
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11909285) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1ccc(SCCNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is CSWUBXJEYGVNDF-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-14-2-6-18(7-3-14)25-9-8-21-19(22)13-24-20(23)12-17-11-15-4-5-16(17)10-15/h2-3,6-7,15-17H,4-5,8-13H2,1H3,(H,21,22)/t15-,16+,17+/m0/s1.
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 361.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11909285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).