methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate

C10H10N2O3S — CID 102449714

IUPACmethyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate
SMILESC#CCNC(=O)Nc1sccc1C(=O)OC
InChIInChI=1S/C10H10N2O3S/c1-3-5-11-10(14)12-8-7(4-6-16-8)9(13)15-2/h1,4,6H,5H2,2H3,(H2,11,12,14)
InChIKeyLMLXKRRNYBCYHL-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.29
Rot. Bonds3

About methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate

methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 102449714) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate
PubChem CID102449714
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Namemethyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate
SMILESC#CCNC(=O)Nc1sccc1C(=O)OC
InChIInChI=1S/C10H10N2O3S/c1-3-5-11-10(14)12-8-7(4-6-16-8)9(13)15-2/h1,4,6H,5H2,2H3,(H2,11,12,14)
InChIKeyLMLXKRRNYBCYHL-UHFFFAOYSA-N
XLogP1.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
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 methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate (CID 102449714) is methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate is C#CCNC(=O)Nc1sccc1C(=O)OC.
What is the InChIKey of methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is LMLXKRRNYBCYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-3-5-11-10(14)12-8-7(4-6-16-8)9(13)15-2/h1,4,6H,5H2,2H3,(H2,11,12,14).
What are the key properties of methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate?
methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 238.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 102449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).