methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H23BrN2O4S2 — CID 17051132

IUPACmethyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)sc2c1CCC2
InChIInChI=1S/C21H23BrN2O4S2/c1-11(2)10-28-15-8-7-12(22)9-14(15)18(25)23-21(29)24-19-17(20(26)27-3)13-5-4-6-16(13)30-19/h7-9,11H,4-6,10H2,1-3H3,(H2,23,24,25,29)
InChIKeyIWLCCKARXHPTDT-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.95
Rot. Bonds6

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

methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 17051132) has the molecular formula C21H23BrN2O4S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID17051132
Molecular FormulaC21H23BrN2O4S2
Molecular Weight511.46 g/mol
Exact Mass510.03
IUPAC Namemethyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)sc2c1CCC2
InChIInChI=1S/C21H23BrN2O4S2/c1-11(2)10-28-15-8-7-12(22)9-14(15)18(25)23-21(29)24-19-17(20(26)27-3)13-5-4-6-16(13)30-19/h7-9,11H,4-6,10H2,1-3H3,(H2,23,24,25,29)
InChIKeyIWLCCKARXHPTDT-UHFFFAOYSA-N
XLogP4.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051461
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958
5-bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351003
methyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17343372
methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2205613
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17343368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 17051132) is methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)sc2c1CCC2.
What is the InChIKey of methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is IWLCCKARXHPTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S2/c1-11(2)10-28-15-8-7-12(22)9-14(15)18(25)23-21(29)24-19-17(20(26)27-3)13-5-4-6-16(13)30-19/h7-9,11H,4-6,10H2,1-3H3,(H2,23,24,25,29).
What are the key properties of methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 511.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17051132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).