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

C17H12FNO6S — CID 139537216

IUPAC2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCOc1cc(C(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)ccc1F
InChIInChI=1S/C17H12FNO6S/c1-19(15(20)8-3-4-10(18)11(5-8)24-2)14-7-12-13(26-14)6-9(16(21)22)17(23)25-12/h3-7H,1-2H3,(H,21,22)
InChIKeyGOKSJGBVOKAKAI-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.98
Rot. Bonds4

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

2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 139537216) has the molecular formula C17H12FNO6S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID139537216
Molecular FormulaC17H12FNO6S
Molecular Weight377.35 g/mol
Exact Mass377.04
IUPAC Name2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCOc1cc(C(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)ccc1F
InChIInChI=1S/C17H12FNO6S/c1-19(15(20)8-3-4-10(18)11(5-8)24-2)14-7-12-13(26-14)6-9(16(21)22)17(23)25-12/h3-7H,1-2H3,(H,21,22)
InChIKeyGOKSJGBVOKAKAI-UHFFFAOYSA-N
XLogP2.98
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 159658515
2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550313
5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522880
methyl 2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate;2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158504765
2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 164590253
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521212
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
N-(azetidin-3-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81284942
1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 167624666

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 139537216) is 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is COc1cc(C(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is GOKSJGBVOKAKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO6S/c1-19(15(20)8-3-4-10(18)11(5-8)24-2)14-7-12-13(26-14)6-9(16(21)22)17(23)25-12/h3-7H,1-2H3,(H,21,22).
What are the key properties of 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 139537216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).