N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C28H26N6O2S2 — CID 178137825

About N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137825) has the molecular formula C28H26N6O2S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 178137825
• Molecular Formula: C28H26N6O2S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• SMILES: CC(Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C28H26N6O2S2/c1-16(22-8-9-23(38-22)17-5-3-2-4-6-17)33-20-15-31-26-10-7-21(34(26)28(20)36)27(35)32-14-19-11-18-13-30-25(29)12-24(18)37-19/h2-6,8-9,11-13,15-16,21,33H,7,10,14H2,1H3,(H2,29,30)(H,32,35)
• InChIKey: YEZLDSQSQVDOAQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137825) is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC(Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2)c1ccc(-c2ccccc2)s1.

What is the InChIKey of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is YEZLDSQSQVDOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S2/c1-16(22-8-9-23(38-22)17-5-3-2-4-6-17)33-20-15-31-26-10-7-21(34(26)28(20)36)27(35)32-14-19-11-18-13-30-25(29)12-24(18)37-19/h2-6,8-9,11-13,15-16,21,33H,7,10,14H2,1H3,(H2,29,30)(H,32,35).

What are the key properties of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 542.69 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).