[3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium

C29H24Cl2N3O6S+ — CID 143797599

About [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium

[3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium (PubChem CID 143797599) has the molecular formula C29H24Cl2N3O6S+ and a molecular weight of 613.50 g/mol. Its IUPAC name is [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium.

Molecular Properties

• Compound Name: [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium
• PubChem CID: 143797599
• Molecular Formula: C29H24Cl2N3O6S+
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.08
• IUPAC Name: [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium
• SMILES: O=[S+]c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CNC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H23Cl2N3O6S/c30-22-12-19-14-34(15-32-27(35)18-5-4-17-7-9-40-24(17)13-18)8-6-21(19)26(31)25(22)28(36)33-23(29(37)38)11-16-2-1-3-20(10-16)41-39/h1-5,7,9-10,12-13,23H,6,8,11,14-15H2,(H2-,32,33,35,36,37,38)/p+1/t23-/m0/s1
• InChIKey: LAEYESBUFAUTDD-QHCPKHFHSA-O
• XLogP: 4.70
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium?

The IUPAC name of [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium (CID 143797599) is [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium.

What is the SMILES notation for [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium?

The canonical SMILES for [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium is O=[S+]c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CNC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.

What is the InChIKey of [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium?

The InChIKey is LAEYESBUFAUTDD-QHCPKHFHSA-O. The full InChI is InChI=1S/C29H23Cl2N3O6S/c30-22-12-19-14-34(15-32-27(35)18-5-4-17-7-9-40-24(17)13-18)8-6-21(19)26(31)25(22)28(36)33-23(29(37)38)11-16-2-1-3-20(10-16)41-39/h1-5,7,9-10,12-13,23H,6,8,11,14-15H2,(H2-,32,33,35,36,37,38)/p+1/t23-/m0/s1.

What are the key properties of [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium?

[3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium has a molecular weight of 613.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium is sourced from PubChem (CID 143797599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).