methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C21H31N2O5S+ — CID 7986432

About methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 7986432) has the molecular formula C21H31N2O5S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 7986432
• Molecular Formula: C21H31N2O5S+
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.19
• IUPAC Name: methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)OC)CC2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C21H30N2O5S/c1-4-28-21(26)18-15-6-5-13(2)11-16(15)29-19(18)22-17(24)12-23-9-7-14(8-10-23)20(25)27-3/h13-14H,4-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1
• InChIKey: VMNXFKXLMMXKTE-ZDUSSCGKSA-O
• XLogP: 1.46
• TPSA: 86.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 7986432) is methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)OC)CC2)sc2c1CC[C@H](C)C2.

What is the InChIKey of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The InChIKey is VMNXFKXLMMXKTE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H30N2O5S/c1-4-28-21(26)18-15-6-5-13(2)11-16(15)29-19(18)22-17(24)12-23-9-7-14(8-10-23)20(25)27-3/h13-14H,4-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1.

What are the key properties of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7986432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).