4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride

C23H17Cl2N7O3S — CID 160778265

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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride

4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 160778265) has the molecular formula C23H17Cl2N7O3S and a molecular weight of 542.41 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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride.

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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride
• PubChem CID: 160778265
• Molecular Formula: C23H17Cl2N7O3S
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.05
• 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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cc(C2=CN=C([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)cs1
• InChI: InChI=1S/C23H16ClN7O3S.ClH/c24-14-1-2-18(30-11-26-28-29-30)15(7-14)16-8-22(32)31-19(3-4-21(31)27-16)17-5-12(9-25-17)13-6-20(23(33)34)35-10-13;/h1-2,6-11,19H,3-5H2,(H,33,34);1H/t19-;/m0./s1
• InChIKey: VPZDRKMXOHUYMT-FYZYNONXSA-N
• XLogP: 4.09
• TPSA: 128.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride?

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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride (CID 160778265) 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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride.

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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride?

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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1cc(C2=CN=C([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride?

The InChIKey is VPZDRKMXOHUYMT-FYZYNONXSA-N. The full InChI is InChI=1S/C23H16ClN7O3S.ClH/c24-14-1-2-18(30-11-26-28-29-30)15(7-14)16-8-22(32)31-19(3-4-21(31)27-16)17-5-12(9-25-17)13-6-20(23(33)34)35-10-13;/h1-2,6-11,19H,3-5H2,(H,33,34);1H/t19-;/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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride?

4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 542.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 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]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 160778265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).