4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid

C13H11NO4S — CID 172702849

IUPAC4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid
SMILESCc1csc(NC(=O)Oc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H11NO4S/c1-8-7-19-11(10(8)12(15)16)14-13(17)18-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17)(H,15,16)
InChIKeyDERVOQUCLTWNKV-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.37
Rot. Bonds3

About 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid

4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid (PubChem CID 172702849) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid
PubChem CID172702849
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid
SMILESCc1csc(NC(=O)Oc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H11NO4S/c1-8-7-19-11(10(8)12(15)16)14-13(17)18-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17)(H,15,16)
InChIKeyDERVOQUCLTWNKV-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid (CID 172702849) is 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid is Cc1csc(NC(=O)Oc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid?
The InChIKey is DERVOQUCLTWNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-8-7-19-11(10(8)12(15)16)14-13(17)18-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid?
4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 172702849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).