ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate

C27H34IN3O7S — CID 66664141

IUPACethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)C(O)CCCNS(=O)(=O)Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1I
InChIInChI=1S/C27H34IN3O7S/c1-6-37-26(34)27(3,4)21(32)8-7-13-30-39(35,36)15-20-19(28)14-18-22(24(33)29-5)23(38-25(18)31-20)17-11-9-16(2)10-12-17/h9-12,14,21,30,32H,6-8,13,15H2,1-5H3,(H,29,33)
InChIKeySFISOQABKBNSKS-UHFFFAOYSA-N
MW671.55 g/mol
LogP3.92
Rot. Bonds12

About ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate

ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate (PubChem CID 66664141) has the molecular formula C27H34IN3O7S and a molecular weight of 671.55 g/mol. Its IUPAC name is ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate
PubChem CID66664141
Molecular FormulaC27H34IN3O7S
Molecular Weight671.55 g/mol
Exact Mass671.12
IUPAC Nameethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)C(O)CCCNS(=O)(=O)Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1I
InChIInChI=1S/C27H34IN3O7S/c1-6-37-26(34)27(3,4)21(32)8-7-13-30-39(35,36)15-20-19(28)14-18-22(24(33)29-5)23(38-25(18)31-20)17-11-9-16(2)10-12-17/h9-12,14,21,30,32H,6-8,13,15H2,1-5H3,(H,29,33)
InChIKeySFISOQABKBNSKS-UHFFFAOYSA-N
XLogP3.92
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate?
The IUPAC name of ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate (CID 66664141) is ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate is CCOC(=O)C(C)(C)C(O)CCCNS(=O)(=O)Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1I.
What is the InChIKey of ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate?
The InChIKey is SFISOQABKBNSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34IN3O7S/c1-6-37-26(34)27(3,4)21(32)8-7-13-30-39(35,36)15-20-19(28)14-18-22(24(33)29-5)23(38-25(18)31-20)17-11-9-16(2)10-12-17/h9-12,14,21,30,32H,6-8,13,15H2,1-5H3,(H,29,33).
What are the key properties of ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate?
ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate has a molecular weight of 671.55 g/mol, XLogP of 3.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate is sourced from PubChem (CID 66664141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).