(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H24N2O3S — CID 44591719

IUPAC(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H24N2O3S/c1-3-14(4-2)13-25-20(21-24-17-11-7-8-12-18(17)29-21)19(23(27)28)15-9-5-6-10-16(15)22(25)26/h5-12,14,19-20H,3-4,13H2,1-2H3,(H,27,28)/t19-,20-/m1/s1
InChIKeyAMECZIMRCNITSJ-WOJBJXKFSA-N
MW408.52 g/mol
LogP5.10
Rot. Bonds6

About (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591719) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591719
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H24N2O3S/c1-3-14(4-2)13-25-20(21-24-17-11-7-8-12-18(17)29-21)19(23(27)28)15-9-5-6-10-16(15)22(25)26/h5-12,14,19-20H,3-4,13H2,1-2H3,(H,27,28)/t19-,20-/m1/s1
InChIKeyAMECZIMRCNITSJ-WOJBJXKFSA-N
XLogP5.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591719) is (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is AMECZIMRCNITSJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-14(4-2)13-25-20(21-24-17-11-7-8-12-18(17)29-21)19(23(27)28)15-9-5-6-10-16(15)22(25)26/h5-12,14,19-20H,3-4,13H2,1-2H3,(H,27,28)/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1,3-benzothiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).