ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate

C14H20N2O3S2 — CID 801011

IUPACethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C
InChIInChI=1S/C14H20N2O3S2/c1-5-19-13(18)12-9(4)7-11(21-12)16-14(20)15-10(17)6-8(2)3/h7-8H,5-6H2,1-4H3,(H2,15,16,17,20)
InChIKeyNWLXQHNIOUJTGA-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.09
Rot. Bonds5

About ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate

ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 801011) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID801011
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C
InChIInChI=1S/C14H20N2O3S2/c1-5-19-13(18)12-9(4)7-11(21-12)16-14(20)15-10(17)6-8(2)3/h7-8H,5-6H2,1-4H3,(H2,15,16,17,20)
InChIKeyNWLXQHNIOUJTGA-UHFFFAOYSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate (CID 801011) is ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C.
What is the InChIKey of ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is NWLXQHNIOUJTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-5-19-13(18)12-9(4)7-11(21-12)16-14(20)15-10(17)6-8(2)3/h7-8H,5-6H2,1-4H3,(H2,15,16,17,20).
What are the key properties of ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(3-methylbutanoylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 801011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).