N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide

C28H26N8O4S — CID 178137889

About N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide (PubChem CID 178137889) has the molecular formula C28H26N8O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide
• PubChem CID: 178137889
• Molecular Formula: C28H26N8O4S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.18
• IUPAC Name: N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide
• SMILES: CC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1cc(-c3ncccc3C)no1)c2=O
• InChI: InChI=1S/C28H26N8O4S/c1-3-15-8-20(26(37)33-12-17-7-16-11-31-23(29)10-22(16)41-17)36-25(15)32-13-19(28(36)39)34-27(38)21-9-18(35-40-21)24-14(2)5-4-6-30-24/h4-7,9-11,13,15,20H,3,8,12H2,1-2H3,(H2,29,31)(H,33,37)(H,34,38)/t15-,20+/m1/s1
• InChIKey: JZPKNTSEBWISBB-QRWLVFNGSA-N
• XLogP: 3.80
• TPSA: 170.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide (CID 178137889) is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide is CC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1cc(-c3ncccc3C)no1)c2=O.

What is the InChIKey of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide?

The InChIKey is JZPKNTSEBWISBB-QRWLVFNGSA-N. The full InChI is InChI=1S/C28H26N8O4S/c1-3-15-8-20(26(37)33-12-17-7-16-11-31-23(29)10-22(16)41-17)36-25(15)32-13-19(28(36)39)34-27(38)21-9-18(35-40-21)24-14(2)5-4-6-30-24/h4-7,9-11,13,15,20H,3,8,12H2,1-2H3,(H2,29,31)(H,33,37)(H,34,38)/t15-,20+/m1/s1.

What are the key properties of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide?

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 178137889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).