3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

C15H16N2O4S — CID 166284705

IUPAC3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
SMILESCc1nc(CNC(=O)c2sc(C(=O)O)c3c2CCCC3)co1
InChIInChI=1S/C15H16N2O4S/c1-8-17-9(7-21-8)6-16-14(18)12-10-4-2-3-5-11(10)13(22-12)15(19)20/h7H,2-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyNOCUKPLMFBBEFX-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.55
Rot. Bonds4

About 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid (PubChem CID 166284705) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
PubChem CID166284705
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
SMILESCc1nc(CNC(=O)c2sc(C(=O)O)c3c2CCCC3)co1
InChIInChI=1S/C15H16N2O4S/c1-8-17-9(7-21-8)6-16-14(18)12-10-4-2-3-5-11(10)13(22-12)15(19)20/h7H,2-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyNOCUKPLMFBBEFX-UHFFFAOYSA-N
XLogP2.55
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid (CID 166284705) is 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid is Cc1nc(CNC(=O)c2sc(C(=O)O)c3c2CCCC3)co1.
What is the InChIKey of 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
The InChIKey is NOCUKPLMFBBEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8-17-9(7-21-8)6-16-14(18)12-10-4-2-3-5-11(10)13(22-12)15(19)20/h7H,2-6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?
3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-oxazol-4-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 166284705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).