5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid

C15H22N2O2S — CID 80727591

IUPAC5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC2CCC(C1)N2C
InChIInChI=1S/C15H22N2O2S/c1-10-11(7-14(20-10)15(18)19)8-17-6-5-12-3-4-13(9-17)16(12)2/h7,12-13H,3-6,8-9H2,1-2H3,(H,18,19)
InChIKeyDMAPLCPEXCDTII-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.42
Rot. Bonds3

About 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 80727591) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
PubChem CID80727591
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC2CCC(C1)N2C
InChIInChI=1S/C15H22N2O2S/c1-10-11(7-14(20-10)15(18)19)8-17-6-5-12-3-4-13(9-17)16(12)2/h7,12-13H,3-6,8-9H2,1-2H3,(H,18,19)
InChIKeyDMAPLCPEXCDTII-UHFFFAOYSA-N
XLogP2.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid (CID 80727591) is 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCC2CCC(C1)N2C.
What is the InChIKey of 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is DMAPLCPEXCDTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10-11(7-14(20-10)15(18)19)8-17-6-5-12-3-4-13(9-17)16(12)2/h7,12-13H,3-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 294.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80727591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).