2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid

C10H10N2O4S — CID 69485756

IUPAC2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid
SMILESCOCC#Cc1cc(C(=O)O)c(NC(N)=O)s1
InChIInChI=1S/C10H10N2O4S/c1-16-4-2-3-6-5-7(9(13)14)8(17-6)12-10(11)15/h5H,4H2,1H3,(H,13,14)(H3,11,12,15)
InChIKeyGAFICVRZWJOHCG-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.93
Rot. Bonds3

About 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid

2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid (PubChem CID 69485756) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid
PubChem CID69485756
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid
SMILESCOCC#Cc1cc(C(=O)O)c(NC(N)=O)s1
InChIInChI=1S/C10H10N2O4S/c1-16-4-2-3-6-5-7(9(13)14)8(17-6)12-10(11)15/h5H,4H2,1H3,(H,13,14)(H3,11,12,15)
InChIKeyGAFICVRZWJOHCG-UHFFFAOYSA-N
XLogP0.93
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid (CID 69485756) is 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid is COCC#Cc1cc(C(=O)O)c(NC(N)=O)s1.
What is the InChIKey of 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid?
The InChIKey is GAFICVRZWJOHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-16-4-2-3-6-5-7(9(13)14)8(17-6)12-10(11)15/h5H,4H2,1H3,(H,13,14)(H3,11,12,15).
What are the key properties of 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid?
2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-(3-methoxyprop-1-ynyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 69485756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).