4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid

C16H19NO3S — CID 68769291

IUPAC4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1csc(NC(=O)C23CC4CC(CC2C4)C3)c1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-8-7-21-13(12(8)14(18)19)17-15(20)16-5-9-2-10(6-16)4-11(16)3-9/h7,9-11H,2-6H2,1H3,(H,17,20)(H,18,19)
InChIKeyLJINERXIWHXNRV-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.52
Rot. Bonds3

About 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid

4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 68769291) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID68769291
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1csc(NC(=O)C23CC4CC(CC2C4)C3)c1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-8-7-21-13(12(8)14(18)19)17-15(20)16-5-9-2-10(6-16)4-11(16)3-9/h7,9-11H,2-6H2,1H3,(H,17,20)(H,18,19)
InChIKeyLJINERXIWHXNRV-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid (CID 68769291) is 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid is Cc1csc(NC(=O)C23CC4CC(CC2C4)C3)c1C(=O)O.
What is the InChIKey of 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is LJINERXIWHXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-8-7-21-13(12(8)14(18)19)17-15(20)16-5-9-2-10(6-16)4-11(16)3-9/h7,9-11H,2-6H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 68769291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).