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

C12H14N2O2S2 — CID 55246668

IUPAC3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(CN(C)Cc2ccsc2C(=O)O)cs1
InChIInChI=1S/C12H14N2O2S2/c1-8-13-10(7-18-8)6-14(2)5-9-3-4-17-11(9)12(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyLPQMDCZUMJYSNB-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.84
Rot. Bonds5

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

3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 55246668) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID55246668
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(CN(C)Cc2ccsc2C(=O)O)cs1
InChIInChI=1S/C12H14N2O2S2/c1-8-13-10(7-18-8)6-14(2)5-9-3-4-17-11(9)12(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyLPQMDCZUMJYSNB-UHFFFAOYSA-N
XLogP2.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid (CID 55246668) is 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid is Cc1nc(CN(C)Cc2ccsc2C(=O)O)cs1.
What is the InChIKey of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is LPQMDCZUMJYSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-8-13-10(7-18-8)6-14(2)5-9-3-4-17-11(9)12(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 282.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55246668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).