(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C28H26ClNO4S — CID 139511309

IUPAC(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)SCCO3)cc1Cl
InChIInChI=1S/C28H26ClNO4S/c1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33)/t24-,25+/m0/s1
InChIKeyQEGGTVFJHHDNAJ-LOSJGSFVSA-N
MW508.04 g/mol
LogP6.69
Rot. Bonds3

About (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511309) has the molecular formula C28H26ClNO4S and a molecular weight of 508.04 g/mol. Its IUPAC name is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511309
Molecular FormulaC28H26ClNO4S
Molecular Weight508.04 g/mol
Exact Mass507.13
IUPAC Name(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)SCCO3)cc1Cl
InChIInChI=1S/C28H26ClNO4S/c1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33)/t24-,25+/m0/s1
InChIKeyQEGGTVFJHHDNAJ-LOSJGSFVSA-N
XLogP6.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid 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 (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511309) is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)SCCO3)cc1Cl.
What is the InChIKey of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is QEGGTVFJHHDNAJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H26ClNO4S/c1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 508.04 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).