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

C19H21N3O4S — CID 118700199

IUPACmethyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc2nsnc2c1
InChIInChI=1S/C19H21N3O4S/c1-11-18(19(24)25-2)14(12-5-6-15-16(8-12)21-27-20-15)9-17(23)22(11)10-13-4-3-7-26-13/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyGEUPXDLBBQJQTF-KGLIPLIRSA-N
MW387.46 g/mol
LogP2.63
Rot. Bonds4

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

methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 118700199) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID118700199
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc2nsnc2c1
InChIInChI=1S/C19H21N3O4S/c1-11-18(19(24)25-2)14(12-5-6-15-16(8-12)21-27-20-15)9-17(23)22(11)10-13-4-3-7-26-13/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyGEUPXDLBBQJQTF-KGLIPLIRSA-N
XLogP2.63
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 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) is methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc2nsnc2c1.
What is the InChIKey of methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GEUPXDLBBQJQTF-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11-18(19(24)25-2)14(12-5-6-15-16(8-12)21-27-20-15)9-17(23)22(11)10-13-4-3-7-26-13/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 118700199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).