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

C17H14Br2N2O3S2 — CID 2480138

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

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 2480138) has the molecular formula C17H14Br2N2O3S2 and a molecular weight of 518.25 g/mol. Its IUPAC name is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
• PubChem CID: 2480138
• Molecular Formula: C17H14Br2N2O3S2
• Molecular Weight: 518.25 g/mol
• Exact Mass: 515.88
• IUPAC Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
• SMILES: C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cc(Br)c(Br)s3)c2C#N)C1
• InChI: InChI=1S/C17H14Br2N2O3S2/c1-8-2-3-9-10(6-20)16(26-12(9)4-8)21-14(22)7-24-17(23)13-5-11(18)15(19)25-13/h5,8H,2-4,7H2,1H3,(H,21,22)/t8-/m0/s1
• InChIKey: SAVQLCJNHFJSLD-QMMMGPOBSA-N
• XLogP: 5.13
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.25
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 2480138) is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

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

The canonical SMILES for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cc(Br)c(Br)s3)c2C#N)C1.

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

The InChIKey is SAVQLCJNHFJSLD-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H14Br2N2O3S2/c1-8-2-3-9-10(6-20)16(26-12(9)4-8)21-14(22)7-24-17(23)13-5-11(18)15(19)25-13/h5,8H,2-4,7H2,1H3,(H,21,22)/t8-/m0/s1.

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

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 518.25 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 2480138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).