2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine

C₅₆H₆₀N₁₀O₅S₂ — CID 159814750

About 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine

2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine (PubChem CID 159814750) has the molecular formula C₅₆H₆₀N₁₀O₅S₂ and a molecular weight of 1017.29 g/mol. Its IUPAC name is 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine.

Molecular Properties

• Compound Name: 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine
• PubChem CID: 159814750
• Molecular Formula: C₅₆H₆₀N₁₀O₅S₂
• Molecular Weight: 1017.29 g/mol
• Exact Mass: 1016.42
• IUPAC Name: 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine
• SMILES: NCc1cc2c(s1)CNCC2.O=C(Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O)NCc1cc2c(s1)CNCC2.O=C(O)Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O
• InChI: InChI=1S/C28H29N5O2S.C20H19N3O3.C8H12N2S/c34-26(31-16-23-15-22-12-13-29-18-25(22)36-23)19-33-24(21-9-5-2-6-10-21)17-32-27(28(33)35)30-14-11-20-7-3-1-4-8-20;24-18(25)14-23-17(16-9-5-2-6-10-16)13-22-19(20(23)26)21-12-11-15-7-3-1-4-8-15;9-4-7-3-6-1-2-10-5-8(6)11-7/h1-10,15,17,29H,11-14,16,18-19H2,(H,30,32)(H,31,34);1-10,13H,11-12,14H2,(H,21,22)(H,24,25);3,10H,1-2,4-5,9H2
• InChIKey: NLLXKJUGVORCPH-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 210.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.29
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine?

The IUPAC name of 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine (CID 159814750) is 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine.

What is the SMILES notation for 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine?

The canonical SMILES for 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine is NCc1cc2c(s1)CNCC2.O=C(Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O)NCc1cc2c(s1)CNCC2.O=C(O)Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O.

What is the InChIKey of 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine?

The InChIKey is NLLXKJUGVORCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S.C20H19N3O3.C8H12N2S/c34-26(31-16-23-15-22-12-13-29-18-25(22)36-23)19-33-24(21-9-5-2-6-10-21)17-32-27(28(33)35)30-14-11-20-7-3-1-4-8-20;24-18(25)14-23-17(16-9-5-2-6-10-16)13-22-19(20(23)26)21-12-11-15-7-3-1-4-8-15;9-4-7-3-6-1-2-10-5-8(6)11-7/h1-10,15,17,29H,11-14,16,18-19H2,(H,30,32)(H,31,34);1-10,13H,11-12,14H2,(H,21,22)(H,24,25);3,10H,1-2,4-5,9H2.

What are the key properties of 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine?

2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine has a molecular weight of 1017.29 g/mol, XLogP of 7.09, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine is sourced from PubChem (CID 159814750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159814750 — identifiers, structure, computed properties (public domain)

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