3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid

C13H19NO4S2 — CID 54043879

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid
SMILESCC(CNC(=O)OC(C)(C)C)Sc1ccsc1C(=O)O
InChIInChI=1S/C13H19NO4S2/c1-8(7-14-12(17)18-13(2,3)4)20-9-5-6-19-10(9)11(15)16/h5-6,8H,7H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyLOFIASGPZSHUQY-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.45
Rot. Bonds5

About 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 54043879) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid
PubChem CID54043879
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid
SMILESCC(CNC(=O)OC(C)(C)C)Sc1ccsc1C(=O)O
InChIInChI=1S/C13H19NO4S2/c1-8(7-14-12(17)18-13(2,3)4)20-9-5-6-19-10(9)11(15)16/h5-6,8H,7H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyLOFIASGPZSHUQY-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid (CID 54043879) is 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid is CC(CNC(=O)OC(C)(C)C)Sc1ccsc1C(=O)O.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is LOFIASGPZSHUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-8(7-14-12(17)18-13(2,3)4)20-9-5-6-19-10(9)11(15)16/h5-6,8H,7H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).