4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid

C8H9NO4S — CID 84680930

IUPAC4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid
SMILESCOC(=O)NCc1csc(C(=O)O)c1
InChIInChI=1S/C8H9NO4S/c1-13-8(12)9-3-5-2-6(7(10)11)14-4-5/h2,4H,3H2,1H3,(H,9,12)(H,10,11)
InChIKeyUQPNZJWSRLWCDR-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.30
Rot. Bonds3

About 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid

4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 84680930) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid
PubChem CID84680930
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid
SMILESCOC(=O)NCc1csc(C(=O)O)c1
InChIInChI=1S/C8H9NO4S/c1-13-8(12)9-3-5-2-6(7(10)11)14-4-5/h2,4H,3H2,1H3,(H,9,12)(H,10,11)
InChIKeyUQPNZJWSRLWCDR-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Aminomethyl)thiophene-2-carboxylic acid hydrochloride
CID 71449299
4-({[(Tert-butoxy)carbonyl]amino}methyl)-5-chlorothiophene-2-carboxylic acid
CID 137963785
5-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 22350606
3-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 69374230
4-((((Tert-butoxy)carbonyl)amino)methyl)thiophene-2-carboxylic acid
CID 105512297
5-((((Tert-butoxy)carbonyl)amino)methyl)thiophene-3-carboxylic acid
CID 154878803
Methyl 4-(aminomethyl)thiophene-2-carboxylate
CID 8027329
4-[(2-Chloro-acetylamino)-methyl]-thiophene-2-carboxylic acid methyl ester
CID 611474
5-(Aminomethyl)thiophene-3-carboxylic acid hydrochloride
CID 154575256
4-(Aminomethyl)thiophene-2-carboxylic acid
CID 20098833
5-(Aminomethyl)thiophene-3-carboxylic acid
CID 22099291
Carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate
CID 90989521

Frequently Asked Questions

What is the IUPAC name of 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid (CID 84680930) is 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid is COC(=O)NCc1csc(C(=O)O)c1.
What is the InChIKey of 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is UQPNZJWSRLWCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-8(12)9-3-5-2-6(7(10)11)14-4-5/h2,4H,3H2,1H3,(H,9,12)(H,10,11).
What are the key properties of 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid?
4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 84680930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).