methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate

C16H10FNO5S — CID 172904938

IUPACmethyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1cc2cc(F)ccc2c(=O)o1
InChIInChI=1S/C16H10FNO5S/c1-22-15(20)11-4-5-24-14(11)18-13(19)12-7-8-6-9(17)2-3-10(8)16(21)23-12/h2-7H,1H3,(H,18,19)
InChIKeyYQABACOGOOAAIC-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate

methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 172904938) has the molecular formula C16H10FNO5S and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID172904938
Molecular FormulaC16H10FNO5S
Molecular Weight347.32 g/mol
Exact Mass347.03
IUPAC Namemethyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1cc2cc(F)ccc2c(=O)o1
InChIInChI=1S/C16H10FNO5S/c1-22-15(20)11-4-5-24-14(11)18-13(19)12-7-8-6-9(17)2-3-10(8)16(21)23-12/h2-7H,1H3,(H,18,19)
InChIKeyYQABACOGOOAAIC-UHFFFAOYSA-N
XLogP3.03
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate (CID 172904938) is methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)c1cc2cc(F)ccc2c(=O)o1.
What is the InChIKey of methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is YQABACOGOOAAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO5S/c1-22-15(20)11-4-5-24-14(11)18-13(19)12-7-8-6-9(17)2-3-10(8)16(21)23-12/h2-7H,1H3,(H,18,19).
What are the key properties of methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate?
methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 347.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 172904938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).