2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid

C28H24Cl2N2O7S — CID 149226208

About 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid

2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid (PubChem CID 149226208) has the molecular formula C28H24Cl2N2O7S and a molecular weight of 603.48 g/mol. Its IUPAC name is 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid
• PubChem CID: 149226208
• Molecular Formula: C28H24Cl2N2O7S
• Molecular Weight: 603.48 g/mol
• Exact Mass: 602.07
• IUPAC Name: 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid
• SMILES: O=C(NC(Cc1cccc(S(=O)O)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C=Cc1ccccc1O)C2
• InChI: InChI=1S/C28H24Cl2N2O7S/c29-21-14-18-15-32(24(34)9-8-17-5-1-2-7-23(17)33)11-10-20(18)26(30)25(21)27(35)31-22(28(36)37)13-16-4-3-6-19(12-16)40(38)39/h1-9,12,14,22,33H,10-11,13,15H2,(H,31,35)(H,36,37)(H,38,39)
• InChIKey: RBSQNDGOQZCWGS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 144.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid?

The IUPAC name of 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid (CID 149226208) is 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid.

What is the SMILES notation for 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid?

The canonical SMILES for 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid is O=C(NC(Cc1cccc(S(=O)O)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C=Cc1ccccc1O)C2.

What is the InChIKey of 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid?

The InChIKey is RBSQNDGOQZCWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O7S/c29-21-14-18-15-32(24(34)9-8-17-5-1-2-7-23(17)33)11-10-20(18)26(30)25(21)27(35)31-22(28(36)37)13-16-4-3-6-19(12-16)40(38)39/h1-9,12,14,22,33H,10-11,13,15H2,(H,31,35)(H,36,37)(H,38,39).

What are the key properties of 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid?

2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid has a molecular weight of 603.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dichloro-2-[3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-sulfinophenyl)propanoic acid is sourced from PubChem (CID 149226208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).