methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate

C13H12N2O4S3 — CID 2808533

IUPACmethyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C13H12N2O4S3/c1-18-11(16)9-7(3-5-21-9)14-13(20)15-8-4-6-22-10(8)12(17)19-2/h3-6H,1-2H3,(H2,14,15,20)
InChIKeyOSLDZBWQLGCYAH-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.19
Rot. Bonds4

About methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate

methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 2808533) has the molecular formula C13H12N2O4S3 and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID2808533
Molecular FormulaC13H12N2O4S3
Molecular Weight356.45 g/mol
Exact Mass356.00
IUPAC Namemethyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C13H12N2O4S3/c1-18-11(16)9-7(3-5-21-9)14-13(20)15-8-4-6-22-10(8)12(17)19-2/h3-6H,1-2H3,(H2,14,15,20)
InChIKeyOSLDZBWQLGCYAH-UHFFFAOYSA-N
XLogP3.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate (CID 2808533) is methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is OSLDZBWQLGCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S3/c1-18-11(16)9-7(3-5-21-9)14-13(20)15-8-4-6-22-10(8)12(17)19-2/h3-6H,1-2H3,(H2,14,15,20).
What are the key properties of methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2808533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).