ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C13H18N2O2S2 — CID 2861794

IUPACethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCNC(=S)Nc1sc2c(c1C(=O)OCC)CCC2
InChIInChI=1S/C13H18N2O2S2/c1-3-14-13(18)15-11-10(12(16)17-4-2)8-6-5-7-9(8)19-11/h3-7H2,1-2H3,(H2,14,15,18)
InChIKeyYHDWJASHHIABTO-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2861794) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2861794
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Nameethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCNC(=S)Nc1sc2c(c1C(=O)OCC)CCC2
InChIInChI=1S/C13H18N2O2S2/c1-3-14-13(18)15-11-10(12(16)17-4-2)8-6-5-7-9(8)19-11/h3-7H2,1-2H3,(H2,14,15,18)
InChIKeyYHDWJASHHIABTO-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2861794) is ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCC2.
What is the InChIKey of ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YHDWJASHHIABTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-3-14-13(18)15-11-10(12(16)17-4-2)8-6-5-7-9(8)19-11/h3-7H2,1-2H3,(H2,14,15,18).
What are the key properties of ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2861794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).