methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H23N3O3S — CID 8693725

About methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8693725) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 8693725
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N(C)Cc1nc2ccccc2s1
• InChI: InChI=1S/C22H23N3O3S/c1-24(13-20-23-17-9-5-6-10-19(17)29-20)21(26)14-25-12-16-8-4-3-7-15(16)11-18(25)22(27)28-2/h3-10,18H,11-14H2,1-2H3/t18-/m0/s1
• InChIKey: SRVBOUIXLDLCBY-SFHVURJKSA-N
• XLogP: 2.85
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8693725) is methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N(C)Cc1nc2ccccc2s1.

What is the InChIKey of methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is SRVBOUIXLDLCBY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24(13-20-23-17-9-5-6-10-19(17)29-20)21(26)14-25-12-16-8-4-3-7-15(16)11-18(25)22(27)28-2/h3-10,18H,11-14H2,1-2H3/t18-/m0/s1.

What are the key properties of methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8693725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).