ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate

C15H20N2O3S2 — CID 2375640

IUPACethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIInChI=1S/C15H20N2O3S2/c1-3-20-14(19)12-9(2)8-11(22-12)16-15(21)17-13(18)10-6-4-5-7-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyKMPSGVKDKZXFMM-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.24
Rot. Bonds4

About ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate (PubChem CID 2375640) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
PubChem CID2375640
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Nameethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIInChI=1S/C15H20N2O3S2/c1-3-20-14(19)12-9(2)8-11(22-12)16-15(21)17-13(18)10-6-4-5-7-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyKMPSGVKDKZXFMM-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.24
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 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate (CID 2375640) is ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C.
What is the InChIKey of ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is KMPSGVKDKZXFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-3-20-14(19)12-9(2)8-11(22-12)16-15(21)17-13(18)10-6-4-5-7-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,21).
What are the key properties of ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopentanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2375640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).