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

C21H32N3O4S+ — CID 2369492

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

ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2369492) has the molecular formula C21H32N3O4S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-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-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2369492
• Molecular Formula: C21H32N3O4S+
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.21
• IUPAC Name: ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-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+]2CCC(C(N)=O)CC2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C21H31N3O4S/c1-4-28-21(27)17-15-6-5-12(2)11-16(15)29-20(17)23-19(26)13(3)24-9-7-14(8-10-24)18(22)25/h12-14H,4-11H2,1-3H3,(H2,22,25)(H,23,26)/p+1/t12-,13-/m0/s1
• InChIKey: GOBPCWKPCYCKMX-STQMWFEESA-O
• XLogP: 1.16
• TPSA: 102.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-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-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2369492) is ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-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-carbamoylpiperidin-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-carbamoylpiperidin-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+]2CCC(C(N)=O)CC2)sc2c1CC[C@H](C)C2.

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

The InChIKey is GOBPCWKPCYCKMX-STQMWFEESA-O. The full InChI is InChI=1S/C21H31N3O4S/c1-4-28-21(27)17-15-6-5-12(2)11-16(15)29-20(17)23-19(26)13(3)24-9-7-14(8-10-24)18(22)25/h12-14H,4-11H2,1-3H3,(H2,22,25)(H,23,26)/p+1/t12-,13-/m0/s1.

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

ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2369492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).