(3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid

C16H16N2O4S — CID 95763779

IUPAC(3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESC[C@H](O)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1cscn1
InChIInChI=1S/C16H16N2O4S/c1-9(19)6-18-14(12-7-23-8-17-12)13(16(21)22)10-4-2-3-5-11(10)15(18)20/h2-5,7-9,13-14,19H,6H2,1H3,(H,21,22)/t9-,13+,14+/m0/s1
InChIKeyPNLWCMMTLWMBFP-CUOATXAZSA-N
MW332.38 g/mol
LogP1.89
Rot. Bonds4

About (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 95763779) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID95763779
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESC[C@H](O)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1cscn1
InChIInChI=1S/C16H16N2O4S/c1-9(19)6-18-14(12-7-23-8-17-12)13(16(21)22)10-4-2-3-5-11(10)15(18)20/h2-5,7-9,13-14,19H,6H2,1H3,(H,21,22)/t9-,13+,14+/m0/s1
InChIKeyPNLWCMMTLWMBFP-CUOATXAZSA-N
XLogP1.89
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98767088
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 44591693
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71553199
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 95763779) is (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid is C[C@H](O)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1cscn1.
What is the InChIKey of (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is PNLWCMMTLWMBFP-CUOATXAZSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9(19)6-18-14(12-7-23-8-17-12)13(16(21)22)10-4-2-3-5-11(10)15(18)20/h2-5,7-9,13-14,19H,6H2,1H3,(H,21,22)/t9-,13+,14+/m0/s1.
What are the key properties of (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-[(2S)-2-hydroxypropyl]-1-oxo-3-(1,3-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 95763779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).