2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

C17H12FNO5S — CID 159658515

IUPAC2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCc1cc(C(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)ccc1F
InChIInChI=1S/C17H12FNO5S/c1-8-5-9(3-4-11(8)18)15(20)19(2)14-7-12-13(25-14)6-10(16(21)22)17(23)24-12/h3-7H,1-2H3,(H,21,22)
InChIKeyXAOGBXRHJYGRRM-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.28
Rot. Bonds3

About 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 159658515) has the molecular formula C17H12FNO5S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID159658515
Molecular FormulaC17H12FNO5S
Molecular Weight361.35 g/mol
Exact Mass361.04
IUPAC Name2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCc1cc(C(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)ccc1F
InChIInChI=1S/C17H12FNO5S/c1-8-5-9(3-4-11(8)18)15(20)19(2)14-7-12-13(25-14)6-10(16(21)22)17(23)24-12/h3-7H,1-2H3,(H,21,22)
InChIKeyXAOGBXRHJYGRRM-UHFFFAOYSA-N
XLogP3.28
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 159658515) is 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is Cc1cc(C(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is XAOGBXRHJYGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO5S/c1-8-5-9(3-4-11(8)18)15(20)19(2)14-7-12-13(25-14)6-10(16(21)22)17(23)24-12/h3-7H,1-2H3,(H,21,22).
What are the key properties of 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 159658515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).