2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid

C28H23Cl2N3O6S — CID 62705586

IUPAC2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid
SMILESCS(=O)c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIInChI=1S/C28H23Cl2N3O6S/c1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17/h2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37)
InChIKeyCMVMPRRSIRJGRR-UHFFFAOYSA-N
MW600.48 g/mol
LogP4.50
Rot. Bonds7

About 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid

2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid (PubChem CID 62705586) has the molecular formula C28H23Cl2N3O6S and a molecular weight of 600.48 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid
PubChem CID62705586
Molecular FormulaC28H23Cl2N3O6S
Molecular Weight600.48 g/mol
Exact Mass599.07
IUPAC Name2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid
SMILESCS(=O)c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIInChI=1S/C28H23Cl2N3O6S/c1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17/h2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37)
InChIKeyCMVMPRRSIRJGRR-UHFFFAOYSA-N
XLogP4.50
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid (CID 62705586) is 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid is CS(=O)c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.
What is the InChIKey of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid?
The InChIKey is CMVMPRRSIRJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O6S/c1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17/h2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37).
What are the key properties of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid?
2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid has a molecular weight of 600.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 62705586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).