(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid

C18H19N3O4S — CID 118694356

IUPAC(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](c2ccc3nsnc3c2)CC(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C18H19N3O4S/c1-10-17(18(23)24)13(11-4-5-14-15(7-11)20-26-19-14)8-16(22)21(10)9-12-3-2-6-25-12/h4-5,7,12-13H,2-3,6,8-9H2,1H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyZBPUFPWPEGNWPG-CHWSQXEVSA-N
MW373.43 g/mol
LogP2.54
Rot. Bonds4

About (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid

(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 118694356) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
PubChem CID118694356
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](c2ccc3nsnc3c2)CC(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C18H19N3O4S/c1-10-17(18(23)24)13(11-4-5-14-15(7-11)20-26-19-14)8-16(22)21(10)9-12-3-2-6-25-12/h4-5,7,12-13H,2-3,6,8-9H2,1H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyZBPUFPWPEGNWPG-CHWSQXEVSA-N
XLogP2.54
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid with MolForge

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Related Compounds

methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 118700199
(2-methoxyphenyl)methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 118700200
4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid
CID 130321716
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate;methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 157119414
pyridin-2-ylmethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 118700232
[(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate
CID 145007577
[4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 145007653
[(1R)-1-(2-methoxyphenyl)ethyl] (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate;[(1S)-1-(2-methoxyphenyl)ethyl] (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate;bis([(1S)-1-(2-methoxyphenyl)ethyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate)
CID 159877702
[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 130237933
(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
CID 130271016
2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid
CID 118694560
3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid
CID 118694359

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid (CID 118694356) is (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid is CC1=C(C(=O)O)[C@@H](c2ccc3nsnc3c2)CC(=O)N1C[C@H]1CCCO1.
What is the InChIKey of (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is ZBPUFPWPEGNWPG-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-10-17(18(23)24)13(11-4-5-14-15(7-11)20-26-19-14)8-16(22)21(10)9-12-3-2-6-25-12/h4-5,7,12-13H,2-3,6,8-9H2,1H3,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 118694356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).