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

C17H18N2O2S2 — CID 812440

IUPACethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCC2
InChIInChI=1S/C17H18N2O2S2/c1-2-21-16(20)14-12-9-6-10-13(12)23-15(14)19-17(22)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,19,22)
InChIKeyPPFLUKYHYXIBFN-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.22
Rot. Bonds4

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

ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 812440) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID812440
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Nameethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCC2
InChIInChI=1S/C17H18N2O2S2/c1-2-21-16(20)14-12-9-6-10-13(12)23-15(14)19-17(22)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,19,22)
InChIKeyPPFLUKYHYXIBFN-UHFFFAOYSA-N
XLogP4.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.22
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-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 812440) is ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PPFLUKYHYXIBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-2-21-16(20)14-12-9-6-10-13(12)23-15(14)19-17(22)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 812440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).