4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide

C23H18ClN9O2S — CID 134314676

About 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide

4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide (PubChem CID 134314676) has the molecular formula C23H18ClN9O2S and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide
• PubChem CID: 134314676
• Molecular Formula: C23H18ClN9O2S
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.10
• IUPAC Name: 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide
• SMILES: CNC(=O)c1cc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cs1
• InChI: InChI=1S/C23H18ClN9O2S/c1-25-23(35)19-6-12(10-36-19)16-9-26-22(29-16)18-4-5-20-28-15(8-21(34)33(18)20)14-7-13(24)2-3-17(14)32-11-27-30-31-32/h2-3,6-11,18H,4-5H2,1H3,(H,25,35)(H,26,29)/t18-/m0/s1
• InChIKey: OLRDVZMMSDCAHE-SFHVURJKSA-N
• XLogP: 2.89
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide?

The IUPAC name of 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide (CID 134314676) is 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide.

What is the SMILES notation for 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide?

The canonical SMILES for 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide is CNC(=O)c1cc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cs1.

What is the InChIKey of 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide?

The InChIKey is OLRDVZMMSDCAHE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClN9O2S/c1-25-23(35)19-6-12(10-36-19)16-9-26-22(29-16)18-4-5-20-28-15(8-21(34)33(18)20)14-7-13(24)2-3-17(14)32-11-27-30-31-32/h2-3,6-11,18H,4-5H2,1H3,(H,25,35)(H,26,29)/t18-/m0/s1.

What are the key properties of 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide?

4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 134314676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).