4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

C17H22FNO4S — CID 67794601

IUPAC4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(C(=O)NC2=CC(C(=O)O)(C(C)C)C(C)C=C2F)SCCO1
InChIInChI=1S/C17H22FNO4S/c1-9(2)17(16(21)22)8-13(12(18)7-10(17)3)19-15(20)14-11(4)23-5-6-24-14/h7-10H,5-6H2,1-4H3,(H,19,20)(H,21,22)
InChIKeySYKOBSHPFMKKTI-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.21
Rot. Bonds4

About 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67794601) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67794601
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(C(=O)NC2=CC(C(=O)O)(C(C)C)C(C)C=C2F)SCCO1
InChIInChI=1S/C17H22FNO4S/c1-9(2)17(16(21)22)8-13(12(18)7-10(17)3)19-15(20)14-11(4)23-5-6-24-14/h7-10H,5-6H2,1-4H3,(H,19,20)(H,21,22)
InChIKeySYKOBSHPFMKKTI-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 67794601) is 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C(C(=O)NC2=CC(C(=O)O)(C(C)C)C(C)C=C2F)SCCO1.
What is the InChIKey of 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SYKOBSHPFMKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-9(2)17(16(21)22)8-13(12(18)7-10(17)3)19-15(20)14-11(4)23-5-6-24-14/h7-10H,5-6H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67794601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).