5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid

C13H19NO3S — CID 114241165

IUPAC5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCOCC1C
InChIInChI=1S/C13H19NO3S/c1-8-7-17-4-3-11(8)14-6-10-5-12(13(15)16)18-9(10)2/h5,8,11,14H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyISPMQDIMWHCVSK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.27
Rot. Bonds4

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

5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 114241165) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID114241165
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCOCC1C
InChIInChI=1S/C13H19NO3S/c1-8-7-17-4-3-11(8)14-6-10-5-12(13(15)16)18-9(10)2/h5,8,11,14H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyISPMQDIMWHCVSK-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid hydrochloride
CID 137951220
methyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylate
CID 18697868
ethyl 4H,5H,6H,7H-thieno(2,3-c)pyridine-2-carboxylate
CID 58157529
methyl 4H,5H,6H,7H-thieno(2,3-c)pyridine-2-carboxylate
CID 58157649
4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid hydrochloride
CID 68643989
ethyl 4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylate hydrochloride
CID 132372895
5-[(1-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623397
5-[(2-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623434
5-{[(1-Methyl-3-phenylpropyl)amino]methyl}thiophene-2-carboxylic acid
CID 6623435
5-[(Benzylamino)methyl]thiophene-2-carboxylic acid
CID 6624338
5-({[(4-Methylphenyl)methyl]amino}methyl)thiophene-2-carboxylic acid
CID 20890230
5-Isopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid
CID 83290505

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid (CID 114241165) is 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC1CCOCC1C.
What is the InChIKey of 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ISPMQDIMWHCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-7-17-4-3-11(8)14-6-10-5-12(13(15)16)18-9(10)2/h5,8,11,14H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114241165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).