(E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

C22H27NO2S — CID 13417310

IUPAC(E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)CSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C22H27NO2S/c1-17(2)16-26-21(22(24)25)13-7-6-12-20(18-9-4-3-5-10-18)19-11-8-14-23-15-19/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3,(H,24,25)/b20-12+
InChIKeyNSRWQNKXXORHDV-UDWIEESQSA-N
MW369.53 g/mol
LogP5.53
Rot. Bonds10

About (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

(E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417310) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417310
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)CSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C22H27NO2S/c1-17(2)16-26-21(22(24)25)13-7-6-12-20(18-9-4-3-5-10-18)19-11-8-14-23-15-19/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3,(H,24,25)/b20-12+
InChIKeyNSRWQNKXXORHDV-UDWIEESQSA-N
XLogP5.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417310) is (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is CC(C)CSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is NSRWQNKXXORHDV-UDWIEESQSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-17(2)16-26-21(22(24)25)13-7-6-12-20(18-9-4-3-5-10-18)19-11-8-14-23-15-19/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3,(H,24,25)/b20-12+.
What are the key properties of (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 369.53 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-methylpropylsulfanyl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).