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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[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
SMILESCNC(=O)c1cc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cs1
InChIInChI=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
InChIKeyOLRDVZMMSDCAHE-SFHVURJKSA-N
MW519.98 g/mol
LogP2.89
Rot. Bonds5

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 Name4-[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 CID134314676
Molecular FormulaC23H18ClN9O2S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name4-[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
SMILESCNC(=O)c1cc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cs1
InChIInChI=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
InChIKeyOLRDVZMMSDCAHE-SFHVURJKSA-N
XLogP2.89
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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).

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