trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C17H20N2O3S — CID 11921049

About trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 11921049) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
• PubChem CID: 11921049
• Molecular Formula: C17H20N2O3S
• Molecular Weight: 332.43 g/mol
• Exact Mass: 332.12
• IUPAC Name: trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
• SMILES: C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@H]3C[C@@H]3C)c2C#N)C1
• InChI: InChI=1S/C17H20N2O3S/c1-9-3-4-11-13(7-18)16(23-14(11)5-9)19-15(20)8-22-17(21)12-6-10(12)2/h9-10,12H,3-6,8H2,1-2H3,(H,19,20)/t9-,10-,12-/m0/s1
• InChIKey: UJPZSHIUPVBGMY-NHCYSSNCSA-N
• XLogP: 2.88
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.43
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 11921049) is trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

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

The canonical SMILES for trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@H]3C[C@@H]3C)c2C#N)C1.

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

The InChIKey is UJPZSHIUPVBGMY-NHCYSSNCSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-9-3-4-11-13(7-18)16(23-14(11)5-9)19-15(20)8-22-17(21)12-6-10(12)2/h9-10,12H,3-6,8H2,1-2H3,(H,19,20)/t9-,10-,12-/m0/s1.

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

trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11921049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).