3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide

C13H19NO2S — CID 110875686

IUPAC3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCC1(C)CCOCC1
InChIInChI=1S/C13H19NO2S/c1-10-3-8-17-11(10)12(15)14-9-13(2)4-6-16-7-5-13/h3,8H,4-7,9H2,1-2H3,(H,14,15)
InChIKeyXWYXXSTUNOHJFM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.60
Rot. Bonds3

About 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide

3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 110875686) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide
PubChem CID110875686
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCC1(C)CCOCC1
InChIInChI=1S/C13H19NO2S/c1-10-3-8-17-11(10)12(15)14-9-13(2)4-6-16-7-5-13/h3,8H,4-7,9H2,1-2H3,(H,14,15)
InChIKeyXWYXXSTUNOHJFM-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide (CID 110875686) is 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide is Cc1ccsc1C(=O)NCC1(C)CCOCC1.
What is the InChIKey of 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is XWYXXSTUNOHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-3-8-17-11(10)12(15)14-9-13(2)4-6-16-7-5-13/h3,8H,4-7,9H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide?
3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 110875686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).