methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate

C23H18FNO5S — CID 154807536

IUPACmethyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1NC(=O)C1Cc2ccc(F)cc2C(=O)O1
InChIInChI=1S/C23H18FNO5S/c1-12-3-5-13(6-4-12)17-11-31-20(23(28)29-2)19(17)25-21(26)18-9-14-7-8-15(24)10-16(14)22(27)30-18/h3-8,10-11,18H,9H2,1-2H3,(H,25,26)
InChIKeyZJVLZMVDNGFTRY-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.37
Rot. Bonds4

About methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate

methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 154807536) has the molecular formula C23H18FNO5S and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID154807536
Molecular FormulaC23H18FNO5S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Namemethyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1NC(=O)C1Cc2ccc(F)cc2C(=O)O1
InChIInChI=1S/C23H18FNO5S/c1-12-3-5-13(6-4-12)17-11-31-20(23(28)29-2)19(17)25-21(26)18-9-14-7-8-15(24)10-16(14)22(27)30-18/h3-8,10-11,18H,9H2,1-2H3,(H,25,26)
InChIKeyZJVLZMVDNGFTRY-UHFFFAOYSA-N
XLogP4.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate (CID 154807536) is methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(C)cc2)c1NC(=O)C1Cc2ccc(F)cc2C(=O)O1.
What is the InChIKey of methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is ZJVLZMVDNGFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5S/c1-12-3-5-13(6-4-12)17-11-31-20(23(28)29-2)19(17)25-21(26)18-9-14-7-8-15(24)10-16(14)22(27)30-18/h3-8,10-11,18H,9H2,1-2H3,(H,25,26).
What are the key properties of methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate?
methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 154807536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).