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

C23H34N2O5S — CID 95267755

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

ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95267755) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-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-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 95267755
• Molecular Formula: C23H34N2O5S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.22
• IUPAC Name: ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C3OCCO3)CC2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C23H34N2O5S/c1-4-28-22(27)19-17-6-5-14(2)13-18(17)31-21(19)24-20(26)15(3)25-9-7-16(8-10-25)23-29-11-12-30-23/h14-16,23H,4-13H2,1-3H3,(H,24,26)/t14-,15-/m0/s1
• InChIKey: FRTMBWCTZMYPRX-GJZGRUSLSA-N
• XLogP: 3.46
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-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-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 95267755) is ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-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-(1,3-dioxolan-2-yl)piperidin-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-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C3OCCO3)CC2)sc2c1CC[C@H](C)C2.

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

The InChIKey is FRTMBWCTZMYPRX-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-4-28-22(27)19-17-6-5-14(2)13-18(17)31-21(19)24-20(26)15(3)25-9-7-16(8-10-25)23-29-11-12-30-23/h14-16,23H,4-13H2,1-3H3,(H,24,26)/t14-,15-/m0/s1.

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

ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2S)-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95267755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).