[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H21NO3S — CID 3882177

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H21NO3S/c24-21(14-26-22(25)18-13-15-10-11-16(18)12-15)23-19-8-4-5-9-20(19)27-17-6-2-1-3-7-17/h1-11,15-16,18H,12-14H2,(H,23,24)
InChIKeyATBLQDQEOQPXCG-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.53
Rot. Bonds6

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3882177) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3882177
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H21NO3S/c24-21(14-26-22(25)18-13-15-10-11-16(18)12-15)23-19-8-4-5-9-20(19)27-17-6-2-1-3-7-17/h1-11,15-16,18H,12-14H2,(H,23,24)
InChIKeyATBLQDQEOQPXCG-UHFFFAOYSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597612
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4227900
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556457
[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556110
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
[2-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(4-fluorophenyl)acetate
CID 7759345

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3882177) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ATBLQDQEOQPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c24-21(14-26-22(25)18-13-15-10-11-16(18)12-15)23-19-8-4-5-9-20(19)27-17-6-2-1-3-7-17/h1-11,15-16,18H,12-14H2,(H,23,24).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3882177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).