methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H15N3O4S2 — CID 4508312

IUPACmethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C15H15N3O4S2/c1-21-14(20)11-8-4-2-6-10(8)24-13(11)16-15(23)18-17-12(19)9-5-3-7-22-9/h3,5,7H,2,4,6H2,1H3,(H,17,19)(H2,16,18,23)
InChIKeyHCCUPAHPJSJSSX-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4508312) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4508312
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Namemethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C15H15N3O4S2/c1-21-14(20)11-8-4-2-6-10(8)24-13(11)16-15(23)18-17-12(19)9-5-3-7-22-9/h3,5,7H,2,4,6H2,1H3,(H,17,19)(H2,16,18,23)
InChIKeyHCCUPAHPJSJSSX-UHFFFAOYSA-N
XLogP2.25
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5158593
methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52638589
methyl 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17376911
methyl 2-[[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]oxymethyl]furan-3-carboxylate
CID 24622343
methyl 2-[[(2-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2208967
methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29050252
methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3852585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4508312) is methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc2c1CCC2.
What is the InChIKey of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HCCUPAHPJSJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-21-14(20)11-8-4-2-6-10(8)24-13(11)16-15(23)18-17-12(19)9-5-3-7-22-9/h3,5,7H,2,4,6H2,1H3,(H,17,19)(H2,16,18,23).
What are the key properties of methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4508312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).