methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H20BrNO4S — CID 17051461

IUPACmethyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(C)C)sc2c1CCC2
InChIInChI=1S/C19H20BrNO4S/c1-10(2)25-14-8-7-11(20)9-13(14)17(22)21-18-16(19(23)24-3)12-5-4-6-15(12)26-18/h7-10H,4-6H2,1-3H3,(H,21,22)
InChIKeyLVJLIUQZISMQES-UHFFFAOYSA-N
MW438.34 g/mol
LogP4.83
Rot. Bonds5

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

methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 17051461) has the molecular formula C19H20BrNO4S and a molecular weight of 438.34 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID17051461
Molecular FormulaC19H20BrNO4S
Molecular Weight438.34 g/mol
Exact Mass437.03
IUPAC Namemethyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(C)C)sc2c1CCC2
InChIInChI=1S/C19H20BrNO4S/c1-10(2)25-14-8-7-11(20)9-13(14)17(22)21-18-16(19(23)24-3)12-5-4-6-15(12)26-18/h7-10H,4-6H2,1-3H3,(H,21,22)
InChIKeyLVJLIUQZISMQES-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051471
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468
methyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17343372
methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051132
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(2-bromofuran-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 106852854
ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17343368
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(2-bromo-5-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55487993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 17051461) is methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(C)C)sc2c1CCC2.
What is the InChIKey of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is LVJLIUQZISMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4S/c1-10(2)25-14-8-7-11(20)9-13(14)17(22)21-18-16(19(23)24-3)12-5-4-6-15(12)26-18/h7-10H,4-6H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 438.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17051461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).