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

C18H17BrN2O4S2 — CID 17094468

IUPACmethyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OC)sc2c1CCC2
InChIInChI=1S/C18H17BrN2O4S2/c1-24-12-7-6-9(19)8-11(12)15(22)20-18(26)21-16-14(17(23)25-2)10-4-3-5-13(10)27-16/h6-8H,3-5H2,1-2H3,(H2,20,21,22,26)
InChIKeyRMBBTYRDEUDOJN-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.92
Rot. Bonds4

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

methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 17094468) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID17094468
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC Namemethyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OC)sc2c1CCC2
InChIInChI=1S/C18H17BrN2O4S2/c1-24-12-7-6-9(19)8-11(12)15(22)20-18(26)21-16-14(17(23)25-2)10-4-3-5-13(10)27-16/h6-8H,3-5H2,1-2H3,(H2,20,21,22,26)
InChIKeyRMBBTYRDEUDOJN-UHFFFAOYSA-N
XLogP3.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.92
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-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051132
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051461
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
ethyl 2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1336952
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17343372
methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999
methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5120415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 17094468) is methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OC)sc2c1CCC2.
What is the InChIKey of methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RMBBTYRDEUDOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-24-12-7-6-9(19)8-11(12)15(22)20-18(26)21-16-14(17(23)25-2)10-4-3-5-13(10)27-16/h6-8H,3-5H2,1-2H3,(H2,20,21,22,26).
What are the key properties of methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 3.92, 4 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-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17094468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).