ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate

C19H22N2O3S — CID 91198571

IUPACethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(Sc2ccccc2)CC1C(=O)N(C#N)C1CC1
InChIInChI=1S/C19H22N2O3S/c1-2-24-19(23)17-11-15(25-14-6-4-3-5-7-14)10-16(17)18(22)21(12-20)13-8-9-13/h3-7,13,15-17H,2,8-11H2,1H3
InChIKeyWVVNSFBOILLPOV-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.21
Rot. Bonds6

About ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate

ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate (PubChem CID 91198571) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate
PubChem CID91198571
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nameethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(Sc2ccccc2)CC1C(=O)N(C#N)C1CC1
InChIInChI=1S/C19H22N2O3S/c1-2-24-19(23)17-11-15(25-14-6-4-3-5-7-14)10-16(17)18(22)21(12-20)13-8-9-13/h3-7,13,15-17H,2,8-11H2,1H3
InChIKeyWVVNSFBOILLPOV-UHFFFAOYSA-N
XLogP3.21
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate
CID 134280836
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate (CID 91198571) is ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate is CCOC(=O)C1CC(Sc2ccccc2)CC1C(=O)N(C#N)C1CC1.
What is the InChIKey of ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate?
The InChIKey is WVVNSFBOILLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-24-19(23)17-11-15(25-14-6-4-3-5-7-14)10-16(17)18(22)21(12-20)13-8-9-13/h3-7,13,15-17H,2,8-11H2,1H3.
What are the key properties of ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate?
ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 91198571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).