4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid

C13H17N3O4S — CID 63662851

IUPAC4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NC2CCC(=O)NC2)c(C(=O)O)c1C
InChIInChI=1S/C13H17N3O4S/c1-6-7(2)21-11(10(6)12(18)19)16-13(20)15-8-3-4-9(17)14-5-8/h8H,3-5H2,1-2H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeySOVCKMMEWWMPGX-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.46
Rot. Bonds3

About 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63662851) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63662851
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NC2CCC(=O)NC2)c(C(=O)O)c1C
InChIInChI=1S/C13H17N3O4S/c1-6-7(2)21-11(10(6)12(18)19)16-13(20)15-8-3-4-9(17)14-5-8/h8H,3-5H2,1-2H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeySOVCKMMEWWMPGX-UHFFFAOYSA-N
XLogP1.46
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid (CID 63662851) is 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)NC2CCC(=O)NC2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is SOVCKMMEWWMPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6-7(2)21-11(10(6)12(18)19)16-13(20)15-8-3-4-9(17)14-5-8/h8H,3-5H2,1-2H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63662851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).