5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid

C12H17NO3S — CID 103239347

IUPAC5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCOCC1
InChIInChI=1S/C12H17NO3S/c1-8-9(6-11(17-8)12(14)15)7-13-10-2-4-16-5-3-10/h6,10,13H,2-5,7H2,1H3,(H,14,15)
InChIKeySVIROEBIJSHZDA-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.02
Rot. Bonds4

About 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103239347) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103239347
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCOCC1
InChIInChI=1S/C12H17NO3S/c1-8-9(6-11(17-8)12(14)15)7-13-10-2-4-16-5-3-10/h6,10,13H,2-5,7H2,1H3,(H,14,15)
InChIKeySVIROEBIJSHZDA-UHFFFAOYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.02
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
methyl 4H,5H,6H,7H-thieno(3,2-c)pyridine-2-carboxylate hydrochloride
CID 69774820
methyl 4H,5H,6H,7H-thieno(2,3-c)pyridine-2-carboxylate hydrochloride
CID 73425274
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid (CID 103239347) is 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC1CCOCC1.
What is the InChIKey of 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is SVIROEBIJSHZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-9(6-11(17-8)12(14)15)7-13-10-2-4-16-5-3-10/h6,10,13H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103239347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).