4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid

C15H17NO4S — CID 114373926

IUPAC4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc3c(s2)CCCCC3)oc1C(=O)O
InChIInChI=1S/C15H17NO4S/c1-19-8-10-13(15(17)18)20-14(16-10)12-7-9-5-3-2-4-6-11(9)21-12/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyVZJVPDWONHVLKX-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.52
Rot. Bonds4

About 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid

4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373926) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373926
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc3c(s2)CCCCC3)oc1C(=O)O
InChIInChI=1S/C15H17NO4S/c1-19-8-10-13(15(17)18)20-14(16-10)12-7-9-5-3-2-4-6-11(9)21-12/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyVZJVPDWONHVLKX-UHFFFAOYSA-N
XLogP3.52
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid with MolForge

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Related Compounds

4-ethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 104842572
dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953631
4-(methoxymethyl)-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114374014
2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114033584
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235343
2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373797
2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373828
4-(methoxymethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373983
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845
2-(2,4-dimethoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373867
ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 55182732
2-(4,5-dibromothiophen-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842530

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid (CID 114373926) is 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid is COCc1nc(-c2cc3c(s2)CCCCC3)oc1C(=O)O.
What is the InChIKey of 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is VZJVPDWONHVLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-19-8-10-13(15(17)18)20-14(16-10)12-7-9-5-3-2-4-6-11(9)21-12/h7H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid?
4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).