N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide

C19H20N2OS2 — CID 7578441

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide (PubChem CID 7578441) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
• PubChem CID: 7578441
• Molecular Formula: C19H20N2OS2
• Molecular Weight: 356.52 g/mol
• Exact Mass: 356.10
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
• SMILES: CCSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
• InChI: InChI=1S/C19H20N2OS2/c1-3-23-16-7-5-4-6-14(16)18(22)21-19-15(11-20)13-9-8-12(2)10-17(13)24-19/h4-7,12H,3,8-10H2,1-2H3,(H,21,22)/t12-/m0/s1
• InChIKey: UQAZMDCCSWFCIP-LBPRGKRZSA-N
• XLogP: 5.11
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide (CID 7578441) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide.

What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide?

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2.

What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide?

The InChIKey is UQAZMDCCSWFCIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-3-23-16-7-5-4-6-14(16)18(22)21-19-15(11-20)13-9-8-12(2)10-17(13)24-19/h4-7,12H,3,8-10H2,1-2H3,(H,21,22)/t12-/m0/s1.

What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide?

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide has a molecular weight of 356.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 7578441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).