2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C24H21ClFNO3S — CID 143162077

IUPAC2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(F)c2c1CCN(S(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O
InChIInChI=1S/C24H21ClFNO3S/c1-2-15-7-12-21(26)22-20(15)13-14-27(23(22)24(28)29)31(30)19-10-5-17(6-11-19)16-3-8-18(25)9-4-16/h3-12,23H,2,13-14H2,1H3,(H,28,29)
InChIKeyOTOQAVKPRPGAHV-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.42
Rot. Bonds5

About 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 143162077) has the molecular formula C24H21ClFNO3S and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID143162077
Molecular FormulaC24H21ClFNO3S
Molecular Weight457.95 g/mol
Exact Mass457.09
IUPAC Name2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(F)c2c1CCN(S(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O
InChIInChI=1S/C24H21ClFNO3S/c1-2-15-7-12-21(26)22-20(15)13-14-27(23(22)24(28)29)31(30)19-10-5-17(6-11-19)16-3-8-18(25)9-4-16/h3-12,23H,2,13-14H2,1H3,(H,28,29)
InChIKeyOTOQAVKPRPGAHV-UHFFFAOYSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 143162077) is 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCc1ccc(F)c2c1CCN(S(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is OTOQAVKPRPGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO3S/c1-2-15-7-12-21(26)22-20(15)13-14-27(23(22)24(28)29)31(30)19-10-5-17(6-11-19)16-3-8-18(25)9-4-16/h3-12,23H,2,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 457.95 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]sulfinyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 143162077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).