methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate

C18H21NO2S — CID 21057210

IUPACmethyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate
SMILESCOC(=O)C(c1ccccc1C)N1CCC2=C(C=CC2S)C1
InChIInChI=1S/C18H21NO2S/c1-12-5-3-4-6-14(12)17(18(20)21-2)19-10-9-15-13(11-19)7-8-16(15)22/h3-8,16-17,22H,9-11H2,1-2H3
InChIKeyRRCVWQURSKAHNB-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate

methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate (PubChem CID 21057210) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate
PubChem CID21057210
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate
SMILESCOC(=O)C(c1ccccc1C)N1CCC2=C(C=CC2S)C1
InChIInChI=1S/C18H21NO2S/c1-12-5-3-4-6-14(12)17(18(20)21-2)19-10-9-15-13(11-19)7-8-16(15)22/h3-8,16-17,22H,9-11H2,1-2H3
InChIKeyRRCVWQURSKAHNB-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate?
The IUPAC name of methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate (CID 21057210) is methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate?
The canonical SMILES for methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate is COC(=O)C(c1ccccc1C)N1CCC2=C(C=CC2S)C1.
What is the InChIKey of methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate?
The InChIKey is RRCVWQURSKAHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12-5-3-4-6-14(12)17(18(20)21-2)19-10-9-15-13(11-19)7-8-16(15)22/h3-8,16-17,22H,9-11H2,1-2H3.
What are the key properties of methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate?
methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate has a molecular weight of 315.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenyl)-2-(5-sulfanyl-1,3,4,5-tetrahydrocyclopenta[c]pyridin-2-yl)acetate is sourced from PubChem (CID 21057210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).