methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate

C10H12N2O4S2 — CID 2807654

IUPACmethyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)NC(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C10H12N2O4S2/c1-3-16-10(14)12-9(17)11-6-4-5-18-7(6)8(13)15-2/h4-5H,3H2,1-2H3,(H2,11,12,14,17)
InChIKeyBJPYVNVYDKYYAV-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.98
Rot. Bonds3

About methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate

methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 2807654) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID2807654
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC Namemethyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)NC(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C10H12N2O4S2/c1-3-16-10(14)12-9(17)11-6-4-5-18-7(6)8(13)15-2/h4-5H,3H2,1-2H3,(H2,11,12,14,17)
InChIKeyBJPYVNVYDKYYAV-UHFFFAOYSA-N
XLogP1.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate (CID 2807654) is methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate is CCOC(=O)NC(=S)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is BJPYVNVYDKYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c1-3-16-10(14)12-9(17)11-6-4-5-18-7(6)8(13)15-2/h4-5H,3H2,1-2H3,(H2,11,12,14,17).
What are the key properties of methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate?
methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxycarbonylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2807654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).