4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid

C13H17NO3S2 — CID 78980348

IUPAC4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCc1sc(C(=O)N2CCSCC2C(=O)O)cc1C
InChIInChI=1S/C13H17NO3S2/c1-3-10-8(2)6-11(19-10)12(15)14-4-5-18-7-9(14)13(16)17/h6,9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyPDHHLLVOIDJLKY-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.26
Rot. Bonds3

About 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 78980348) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID78980348
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCc1sc(C(=O)N2CCSCC2C(=O)O)cc1C
InChIInChI=1S/C13H17NO3S2/c1-3-10-8(2)6-11(19-10)12(15)14-4-5-18-7-9(14)13(16)17/h6,9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyPDHHLLVOIDJLKY-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 78980348) is 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid is CCc1sc(C(=O)N2CCSCC2C(=O)O)cc1C.
What is the InChIKey of 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is PDHHLLVOIDJLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-3-10-8(2)6-11(19-10)12(15)14-4-5-18-7-9(14)13(16)17/h6,9H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 299.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).