(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

C26H27N3O5S — CID 118700200

IUPAC(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
SMILESCOc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc2nsnc2c1
InChIInChI=1S/C26H27N3O5S/c1-16-25(26(31)34-15-18-6-3-4-8-23(18)32-2)20(17-9-10-21-22(12-17)28-35-27-21)13-24(30)29(16)14-19-7-5-11-33-19/h3-4,6,8-10,12,19-20H,5,7,11,13-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyRPARDJRHJLMUKA-UXHICEINSA-N
MW493.59 g/mol
LogP4.21
Rot. Bonds7

About (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

(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 (PubChem CID 118700200) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118700200
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name(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
SMILESCOc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc2nsnc2c1
InChIInChI=1S/C26H27N3O5S/c1-16-25(26(31)34-15-18-6-3-4-8-23(18)32-2)20(17-9-10-21-22(12-17)28-35-27-21)13-24(30)29(16)14-19-7-5-11-33-19/h3-4,6,8-10,12,19-20H,5,7,11,13-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyRPARDJRHJLMUKA-UXHICEINSA-N
XLogP4.21
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc2nsnc2c1.
What is the InChIKey of (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?
The InChIKey is RPARDJRHJLMUKA-UXHICEINSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-16-25(26(31)34-15-18-6-3-4-8-23(18)32-2)20(17-9-10-21-22(12-17)28-35-27-21)13-24(30)29(16)14-19-7-5-11-33-19/h3-4,6,8-10,12,19-20H,5,7,11,13-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118700200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).