tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C23H18BrClN2O4S — CID 67207536

IUPACtert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C23H18BrClN2O4S/c1-23(2,3)31-22(29)18-15(12-4-7-14(25)8-5-12)11-32-21(18)27-19(28)20-26-16-10-13(24)6-9-17(16)30-20/h4-11H,1-3H3,(H,27,28)
InChIKeyRSJZSMCQQOOEQX-UHFFFAOYSA-N
MW533.83 g/mol
LogP7.18
Rot. Bonds4

About tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 67207536) has the molecular formula C23H18BrClN2O4S and a molecular weight of 533.83 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID67207536
Molecular FormulaC23H18BrClN2O4S
Molecular Weight533.83 g/mol
Exact Mass531.99
IUPAC Nametert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C23H18BrClN2O4S/c1-23(2,3)31-22(29)18-15(12-4-7-14(25)8-5-12)11-32-21(18)27-19(28)20-26-16-10-13(24)6-9-17(16)30-20/h4-11H,1-3H3,(H,27,28)
InChIKeyRSJZSMCQQOOEQX-UHFFFAOYSA-N
XLogP7.18
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-Benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid
CID 53380211
2-(4-Chloro-3-fluorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191265
2-(4-Bromophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191287
2-(4-Chlorophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191319
4-(1,3-Benzoxazole-2-carbonylamino)-2-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid
CID 58191380
2-(4-Chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191438
2-(4-Chlorophenyl)-4-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191449
2-(4-Chlorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191477
4-(1,3-Benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid
CID 58191522
2-(4-Bromophenyl)-4-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191525
2-(1,3-Benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid
CID 58295299
4-(4-Chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58295337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 67207536) is tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1nc2cc(Br)ccc2o1.
What is the InChIKey of tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is RSJZSMCQQOOEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O4S/c1-23(2,3)31-22(29)18-15(12-4-7-14(25)8-5-12)11-32-21(18)27-19(28)20-26-16-10-13(24)6-9-17(16)30-20/h4-11H,1-3H3,(H,27,28).
What are the key properties of tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 533.83 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 67207536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).