ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H33N3O3S+2 — CID 2367368

About ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2367368) has the molecular formula C20H33N3O3S+2 and a molecular weight of 395.57 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2367368
• Molecular Formula: C20H33N3O3S+2
• Molecular Weight: 395.57 g/mol
• Exact Mass: 395.22
• IUPAC Name: ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)[NH+]2CC[NH+](C)CC2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C20H31N3O3S/c1-5-26-20(25)17-15-7-6-13(2)12-16(15)27-19(17)21-18(24)14(3)23-10-8-22(4)9-11-23/h13-14H,5-12H2,1-4H3,(H,21,24)/p+2/t13-,14+/m0/s1
• InChIKey: WMFHFNDQFCIIRZ-UONOGXRCSA-P
• XLogP: -0.21
• TPSA: 64.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.57
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2367368) is ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)[NH+]2CC[NH+](C)CC2)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WMFHFNDQFCIIRZ-UONOGXRCSA-P. The full InChI is InChI=1S/C20H31N3O3S/c1-5-26-20(25)17-15-7-6-13(2)12-16(15)27-19(17)21-18(24)14(3)23-10-8-22(4)9-11-23/h13-14H,5-12H2,1-4H3,(H,21,24)/p+2/t13-,14+/m0/s1.

What are the key properties of ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 395.57 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2367368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).