4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid

C9H10N2O5S — CID 66439508

IUPAC4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid
SMILESNC(=O)NC(=O)CCOc1csc(C(=O)O)c1
InChIInChI=1S/C9H10N2O5S/c10-9(15)11-7(12)1-2-16-5-3-6(8(13)14)17-4-5/h3-4H,1-2H2,(H,13,14)(H3,10,11,12,15)
InChIKeyOZDFVPJBWBIIBU-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.41
Rot. Bonds5

About 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid

4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid (PubChem CID 66439508) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid
PubChem CID66439508
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid
SMILESNC(=O)NC(=O)CCOc1csc(C(=O)O)c1
InChIInChI=1S/C9H10N2O5S/c10-9(15)11-7(12)1-2-16-5-3-6(8(13)14)17-4-5/h3-4H,1-2H2,(H,13,14)(H3,10,11,12,15)
InChIKeyOZDFVPJBWBIIBU-UHFFFAOYSA-N
XLogP0.41
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(carbamoylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66437104
4-(2-propoxyethoxy)thiophene-2-carboxylic acid
CID 106449466
4-[2-(ethylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66436441
4-[2-(3-chlorophenoxy)ethoxy]thiophene-2-carboxylic acid
CID 66437353
4-[(1-hydroxycyclohexyl)methoxy]thiophene-2-carboxylic acid
CID 66438211
4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid
CID 66439319
4-[2-oxo-2-(2-phenylethylamino)ethoxy]thiophene-2-carboxylic acid
CID 66437990
4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid
CID 174366885
4-[2-(2-chloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66439097
4-[(3,4-dimethoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 66438880
4-[(4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 66436440
4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66436690

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid (CID 66439508) is 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid is NC(=O)NC(=O)CCOc1csc(C(=O)O)c1.
What is the InChIKey of 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid?
The InChIKey is OZDFVPJBWBIIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S/c10-9(15)11-7(12)1-2-16-5-3-6(8(13)14)17-4-5/h3-4H,1-2H2,(H,13,14)(H3,10,11,12,15).
What are the key properties of 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid?
4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid has a molecular weight of 258.25 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carbamoylamino)-3-oxopropoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66439508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).