5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid

C13H16N2O2S2 — CID 80727170

IUPAC5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ncsc1CN(C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H16N2O2S2/c1-8-12(18-7-14-8)6-15(3)5-10-4-11(13(16)17)19-9(10)2/h4,7H,5-6H2,1-3H3,(H,16,17)
InChIKeyUBSACVHIGMMILQ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.15
Rot. Bonds5

About 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 80727170) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID80727170
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ncsc1CN(C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H16N2O2S2/c1-8-12(18-7-14-8)6-15(3)5-10-4-11(13(16)17)19-9(10)2/h4,7H,5-6H2,1-3H3,(H,16,17)
InChIKeyUBSACVHIGMMILQ-UHFFFAOYSA-N
XLogP3.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid (CID 80727170) is 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid is Cc1ncsc1CN(C)Cc1cc(C(=O)O)sc1C.
What is the InChIKey of 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is UBSACVHIGMMILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-12(18-7-14-8)6-15(3)5-10-4-11(13(16)17)19-9(10)2/h4,7H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80727170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).