5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid

C13H17NO4S — CID 107457887

IUPAC5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2ccc(C(=O)O)o2)CCS1
InChIInChI=1S/C13H17NO4S/c1-13(2)5-6-14(7-8-19-13)11(15)9-3-4-10(18-9)12(16)17/h3-4H,5-8H2,1-2H3,(H,16,17)
InChIKeyRJYLLKFFUJLKJP-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.34
Rot. Bonds2

About 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid

5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid (PubChem CID 107457887) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
PubChem CID107457887
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2ccc(C(=O)O)o2)CCS1
InChIInChI=1S/C13H17NO4S/c1-13(2)5-6-14(7-8-19-13)11(15)9-3-4-10(18-9)12(16)17/h3-4H,5-8H2,1-2H3,(H,16,17)
InChIKeyRJYLLKFFUJLKJP-UHFFFAOYSA-N
XLogP2.34
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 107457765
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
CID 107453672
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
CID 107300658
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679

Frequently Asked Questions

What is the IUPAC name of 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid (CID 107457887) is 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid is CC1(C)CCN(C(=O)c2ccc(C(=O)O)o2)CCS1.
What is the InChIKey of 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid?
The InChIKey is RJYLLKFFUJLKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2)5-6-14(7-8-19-13)11(15)9-3-4-10(18-9)12(16)17/h3-4H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid?
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 107457887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).