[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium

C18H22N3O2S+ — CID 8919065

About [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8919065) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

• Compound Name: [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
• PubChem CID: 8919065
• Molecular Formula: C18H22N3O2S+
• Molecular Weight: 344.46 g/mol
• Exact Mass: 344.14
• IUPAC Name: [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)C[NH2+][C@H](C)c3ccco3)c2C#N)C1
• InChI: InChI=1S/C18H21N3O2S/c1-11-5-6-13-14(9-19)18(24-16(13)8-11)21-17(22)10-20-12(2)15-4-3-7-23-15/h3-4,7,11-12,20H,5-6,8,10H2,1-2H3,(H,21,22)/p+1/t11-,12-/m1/s1
• InChIKey: XQGQEXKPMKWQIC-VXGBXAGGSA-O
• XLogP: 2.60
• TPSA: 82.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?

The IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium (CID 8919065) is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium.

What is the SMILES notation for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?

The canonical SMILES for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium is C[C@@H]1CCc2c(sc(NC(=O)C[NH2+][C@H](C)c3ccco3)c2C#N)C1.

What is the InChIKey of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?

The InChIKey is XQGQEXKPMKWQIC-VXGBXAGGSA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-11-5-6-13-14(9-19)18(24-16(13)8-11)21-17(22)10-20-12(2)15-4-3-7-23-15/h3-4,7,11-12,20H,5-6,8,10H2,1-2H3,(H,21,22)/p+1/t11-,12-/m1/s1.

What are the key properties of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 344.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8919065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).