3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine

C31H28ClNO2S — CID 129242302

IUPAC3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
SMILESClc1ccc(SCc2ccccc2)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C31H28ClNO2S/c32-29-13-12-25(36-21-22-6-2-1-3-7-22)18-23(29)20-34-31(15-16-31)28-19-33-17-14-26(28)27-8-4-5-9-30(27)35-24-10-11-24/h1-9,12-14,17-19,24H,10-11,15-16,20-21H2
InChIKeyIODCVGGUMRFJQU-UHFFFAOYSA-N
MW514.09 g/mol
LogP8.44
Rot. Bonds10

About 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine

3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine (PubChem CID 129242302) has the molecular formula C31H28ClNO2S and a molecular weight of 514.09 g/mol. Its IUPAC name is 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine.

Molecular Properties

Compound Name3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
PubChem CID129242302
Molecular FormulaC31H28ClNO2S
Molecular Weight514.09 g/mol
Exact Mass513.15
IUPAC Name3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
SMILESClc1ccc(SCc2ccccc2)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C31H28ClNO2S/c32-29-13-12-25(36-21-22-6-2-1-3-7-22)18-23(29)20-34-31(15-16-31)28-19-33-17-14-26(28)27-8-4-5-9-30(27)35-24-10-11-24/h1-9,12-14,17-19,24H,10-11,15-16,20-21H2
InChIKeyIODCVGGUMRFJQU-UHFFFAOYSA-N
XLogP8.44
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
The IUPAC name of 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine (CID 129242302) is 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine.
What is the SMILES notation for 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
The canonical SMILES for 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine is Clc1ccc(SCc2ccccc2)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
The InChIKey is IODCVGGUMRFJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO2S/c32-29-13-12-25(36-21-22-6-2-1-3-7-22)18-23(29)20-34-31(15-16-31)28-19-33-17-14-26(28)27-8-4-5-9-30(27)35-24-10-11-24/h1-9,12-14,17-19,24H,10-11,15-16,20-21H2.
What are the key properties of 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine has a molecular weight of 514.09 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-benzylsulfanyl-2-chlorophenyl)methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine is sourced from PubChem (CID 129242302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).