methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H16N2O4S2 — CID 3301608

IUPACmethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCO3)sc2c1CCC2
InChIInChI=1S/C17H16N2O4S2/c1-21-16(20)14-10-3-2-4-13(10)25-15(14)19-17(24)18-9-5-6-11-12(7-9)23-8-22-11/h5-7H,2-4,8H2,1H3,(H2,18,19,24)
InChIKeyVKNPSZPXVIKGOH-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.56
Rot. Bonds3

About methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3301608) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3301608
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCO3)sc2c1CCC2
InChIInChI=1S/C17H16N2O4S2/c1-21-16(20)14-10-3-2-4-13(10)25-15(14)19-17(24)18-9-5-6-11-12(7-9)23-8-22-11/h5-7H,2-4,8H2,1H3,(H2,18,19,24)
InChIKeyVKNPSZPXVIKGOH-UHFFFAOYSA-N
XLogP3.56
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19676668
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649274
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3597371
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680277
methyl 2-[(2,4-dichlorophenyl)methylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649620
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3301608) is methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCO3)sc2c1CCC2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VKNPSZPXVIKGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-21-16(20)14-10-3-2-4-13(10)25-15(14)19-17(24)18-9-5-6-11-12(7-9)23-8-22-11/h5-7H,2-4,8H2,1H3,(H2,18,19,24).
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3301608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).