2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate

C31H25ClN8O3S — CID 146247515

About 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate

2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate (PubChem CID 146247515) has the molecular formula C31H25ClN8O3S and a molecular weight of 625.11 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate
• PubChem CID: 146247515
• Molecular Formula: C31H25ClN8O3S
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.15
• IUPAC Name: 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate
• SMILES: O=C(Oc1ccc2c(c1)CCC2)c1cc(C2=CNC([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)N2)cs1
• InChI: InChI=1S/C31H25ClN8O3S/c32-20-5-7-25(39-16-34-37-38-39)22(12-20)23-13-29(41)40-26(8-9-28(40)35-23)30-33-14-24(36-30)19-11-27(44-15-19)31(42)43-21-6-4-17-2-1-3-18(17)10-21/h4-7,10-16,26,30,33,36H,1-3,8-9H2/t26-,30?/m0/s1
• InChIKey: SWHXGLPBCAUSOQ-PKMDPOOCSA-N
• XLogP: 4.31
• TPSA: 128.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

The IUPAC name of 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate (CID 146247515) is 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate.

What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)CCC2)c1cc(C2=CNC([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)N2)cs1.

What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

The InChIKey is SWHXGLPBCAUSOQ-PKMDPOOCSA-N. The full InChI is InChI=1S/C31H25ClN8O3S/c32-20-5-7-25(39-16-34-37-38-39)22(12-20)23-13-29(41)40-26(8-9-28(40)35-23)30-33-14-24(36-30)19-11-27(44-15-19)31(42)43-21-6-4-17-2-1-3-18(17)10-21/h4-7,10-16,26,30,33,36H,1-3,8-9H2/t26-,30?/m0/s1.

What are the key properties of 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate?

2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate has a molecular weight of 625.11 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1H-inden-5-yl 4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-2,3-dihydro-1H-imidazol-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 146247515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).