ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H38N3O4S+ — CID 2467649

About ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2467649) has the molecular formula C27H38N3O4S+ and a molecular weight of 500.69 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2467649
• Molecular Formula: C27H38N3O4S+
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.26
• IUPAC Name: ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3OCC)CC2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C27H37N3O4S/c1-5-33-22-10-8-7-9-21(22)30-15-13-29(14-16-30)19(4)25(31)28-26-24(27(32)34-6-2)20-12-11-18(3)17-23(20)35-26/h7-10,18-19H,5-6,11-17H2,1-4H3,(H,28,31)/p+1/t18-,19-/m0/s1
• InChIKey: MEAVQHYTLISHFK-OALUTQOASA-O
• XLogP: 3.18
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2467649) is ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3OCC)CC2)sc2c1CC[C@H](C)C2.

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

The InChIKey is MEAVQHYTLISHFK-OALUTQOASA-O. The full InChI is InChI=1S/C27H37N3O4S/c1-5-33-22-10-8-7-9-21(22)30-15-13-29(14-16-30)19(4)25(31)28-26-24(27(32)34-6-2)20-12-11-18(3)17-23(20)35-26/h7-10,18-19H,5-6,11-17H2,1-4H3,(H,28,31)/p+1/t18-,19-/m0/s1.

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

ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 500.69 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2467649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).