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

C16H18N2O3S2 — CID 8729360

IUPACethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCc2ccco2)sc2c1CCC2
InChIInChI=1S/C16H18N2O3S2/c1-2-20-15(19)13-11-6-3-7-12(11)23-14(13)18-16(22)17-9-10-5-4-8-21-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18,22)
InChIKeyVSZOHCOJZVSRGZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.49
Rot. Bonds5

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

ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 8729360) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID8729360
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Nameethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCc2ccco2)sc2c1CCC2
InChIInChI=1S/C16H18N2O3S2/c1-2-20-15(19)13-11-6-3-7-12(11)23-14(13)18-16(22)17-9-10-5-4-8-21-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18,22)
InChIKeyVSZOHCOJZVSRGZ-UHFFFAOYSA-N
XLogP3.49
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 651229
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940188
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 78822933
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 8729360) is ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NCc2ccco2)sc2c1CCC2.
What is the InChIKey of ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VSZOHCOJZVSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-2-20-15(19)13-11-6-3-7-12(11)23-14(13)18-16(22)17-9-10-5-4-8-21-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18,22).
What are the key properties of ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 350.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 8729360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).