1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide

C18H19N4O2S+ — CID 8831701

About 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831701) has the molecular formula C18H19N4O2S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
• PubChem CID: 8831701
• Molecular Formula: C18H19N4O2S+
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.12
• IUPAC Name: 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)C[n+]3cccc(C(N)=O)c3)c2C#N)C1
• InChI: InChI=1S/C18H18N4O2S/c1-11-4-5-13-14(8-19)18(25-15(13)7-11)21-16(23)10-22-6-2-3-12(9-22)17(20)24/h2-3,6,9,11H,4-5,7,10H2,1H3,(H2-,20,21,23,24)/p+1/t11-/m0/s1
• InChIKey: SXBSKXYALPZYHS-NSHDSACASA-O
• XLogP: 1.77
• TPSA: 99.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8831701) is 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide.

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

The canonical SMILES for 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)C[n+]3cccc(C(N)=O)c3)c2C#N)C1.

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

The InChIKey is SXBSKXYALPZYHS-NSHDSACASA-O. The full InChI is InChI=1S/C18H18N4O2S/c1-11-4-5-13-14(8-19)18(25-15(13)7-11)21-16(23)10-22-6-2-3-12(9-22)17(20)24/h2-3,6,9,11H,4-5,7,10H2,1H3,(H2-,20,21,23,24)/p+1/t11-/m0/s1.

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

1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).