(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid

C24H31FN2O6S — CID 67047276

IUPAC(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)CF)c1C/C=C(\C)CC(CCN1CCSC1)C(=O)O)C(=O)OC2
InChIInChI=1S/C24H31FN2O6S/c1-14(10-16(23(29)30)6-7-27-8-9-34-13-27)4-5-17-21(26-19(28)11-25)20-18(12-33-24(20)31)15(2)22(17)32-3/h4,16H,5-13H2,1-3H3,(H,26,28)(H,29,30)/b14-4+
InChIKeyAYVNFCPXTRIUMB-LNKIKWGQSA-N
MW494.59 g/mol
LogP3.56
Rot. Bonds11

About (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid

(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid (PubChem CID 67047276) has the molecular formula C24H31FN2O6S and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid
PubChem CID67047276
Molecular FormulaC24H31FN2O6S
Molecular Weight494.59 g/mol
Exact Mass494.19
IUPAC Name(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)CF)c1C/C=C(\C)CC(CCN1CCSC1)C(=O)O)C(=O)OC2
InChIInChI=1S/C24H31FN2O6S/c1-14(10-16(23(29)30)6-7-27-8-9-34-13-27)4-5-17-21(26-19(28)11-25)20-18(12-33-24(20)31)15(2)22(17)32-3/h4,16H,5-13H2,1-3H3,(H,26,28)(H,29,30)/b14-4+
InChIKeyAYVNFCPXTRIUMB-LNKIKWGQSA-N
XLogP3.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?
The IUPAC name of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid (CID 67047276) is (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?
The canonical SMILES for (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid is COc1c(C)c2c(c(NC(=O)CF)c1C/C=C(\C)CC(CCN1CCSC1)C(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?
The InChIKey is AYVNFCPXTRIUMB-LNKIKWGQSA-N. The full InChI is InChI=1S/C24H31FN2O6S/c1-14(10-16(23(29)30)6-7-27-8-9-34-13-27)4-5-17-21(26-19(28)11-25)20-18(12-33-24(20)31)15(2)22(17)32-3/h4,16H,5-13H2,1-3H3,(H,26,28)(H,29,30)/b14-4+.
What are the key properties of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?
(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid has a molecular weight of 494.59 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid is sourced from PubChem (CID 67047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).