ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H23ClN4O3S — CID 2376530

About ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2376530) has the molecular formula C28H23ClN4O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2376530
• Molecular Formula: C28H23ClN4O3S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.12
• IUPAC Name: ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2Cl)sc2c1CC[C@H](c1ccccc1)C2
• InChI: InChI=1S/C28H23ClN4O3S/c1-2-36-28(35)23-18-13-12-17(16-8-4-3-5-9-16)14-22(18)37-27(23)33-26(34)19(15-30)24-25(29)32-21-11-7-6-10-20(21)31-24/h3-11,17,19H,2,12-14H2,1H3,(H,33,34)/t17-,19-/m0/s1
• InChIKey: CGKADVNCVSBUIU-HKUYNNGSSA-N
• XLogP: 6.04
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2376530) is ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2Cl)sc2c1CC[C@H](c1ccccc1)C2.

What is the InChIKey of ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CGKADVNCVSBUIU-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H23ClN4O3S/c1-2-36-28(35)23-18-13-12-17(16-8-4-3-5-9-16)14-22(18)37-27(23)33-26(34)19(15-30)24-25(29)32-21-11-7-6-10-20(21)31-24/h3-11,17,19H,2,12-14H2,1H3,(H,33,34)/t17-,19-/m0/s1.

What are the key properties of ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 531.04 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2376530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).