methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H17Br2N3O3S2 — CID 29050252

IUPACmethyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)[C@@]2(C)CC2(Br)Br)sc2c1CCC2
InChIInChI=1S/C15H17Br2N3O3S2/c1-14(6-15(14,16)17)12(22)19-20-13(24)18-10-9(11(21)23-2)7-4-3-5-8(7)25-10/h3-6H2,1-2H3,(H,19,22)(H2,18,20,24)/t14-/m1/s1
InChIKeyDRILPAWWQOFRGI-CQSZACIVSA-N
MW511.26 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 29050252) has the molecular formula C15H17Br2N3O3S2 and a molecular weight of 511.26 g/mol. Its IUPAC name is methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID29050252
Molecular FormulaC15H17Br2N3O3S2
Molecular Weight511.26 g/mol
Exact Mass508.91
IUPAC Namemethyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)[C@@]2(C)CC2(Br)Br)sc2c1CCC2
InChIInChI=1S/C15H17Br2N3O3S2/c1-14(6-15(14,16)17)12(22)19-20-13(24)18-10-9(11(21)23-2)7-4-3-5-8(7)25-10/h3-6H2,1-2H3,(H,19,22)(H2,18,20,24)/t14-/m1/s1
InChIKeyDRILPAWWQOFRGI-CQSZACIVSA-N
XLogP3.24
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.26
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(hexanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508599
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[(decanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508590
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
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-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8748269
methyl 2-(3-methoxypropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652128
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 29050252) is methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)[C@@]2(C)CC2(Br)Br)sc2c1CCC2.
What is the InChIKey of methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is DRILPAWWQOFRGI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17Br2N3O3S2/c1-14(6-15(14,16)17)12(22)19-20-13(24)18-10-9(11(21)23-2)7-4-3-5-8(7)25-10/h3-6H2,1-2H3,(H,19,22)(H2,18,20,24)/t14-/m1/s1.
What are the key properties of methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 511.26 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 29050252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).