methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate

C20H15BrClNO4S — CID 58191687

IUPACmethyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)sc(Br)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H15BrClNO4S/c1-26-19(24)15-16(23-20(25)27-11-12-5-3-2-4-6-12)18(21)28-17(15)13-7-9-14(22)10-8-13/h2-10H,11H2,1H3,(H,23,25)
InChIKeyUKNCQVYYJJIHOY-UHFFFAOYSA-N
MW480.77 g/mol
LogP6.37
Rot. Bonds5

About methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate

methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate (PubChem CID 58191687) has the molecular formula C20H15BrClNO4S and a molecular weight of 480.77 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
PubChem CID58191687
Molecular FormulaC20H15BrClNO4S
Molecular Weight480.77 g/mol
Exact Mass478.96
IUPAC Namemethyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)sc(Br)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H15BrClNO4S/c1-26-19(24)15-16(23-20(25)27-11-12-5-3-2-4-6-12)18(21)28-17(15)13-7-9-14(22)10-8-13/h2-10H,11H2,1H3,(H,23,25)
InChIKeyUKNCQVYYJJIHOY-UHFFFAOYSA-N
XLogP6.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
CID 58191419
benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate
CID 42685853
benzyl N-(4-bromo-2,6-dimethoxyphenyl)carbamate
CID 22933103
benzyl N-[3-(4-chlorophenyl)-5-cyclopropyl-1H-pyrazol-4-yl]carbamate
CID 42685914
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
benzyl N-chlorocarbamate
CID 2755304
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate (CID 58191687) is methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)sc(Br)c1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The InChIKey is UKNCQVYYJJIHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClNO4S/c1-26-19(24)15-16(23-20(25)27-11-12-5-3-2-4-6-12)18(21)28-17(15)13-7-9-14(22)10-8-13/h2-10H,11H2,1H3,(H,23,25).
What are the key properties of methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate has a molecular weight of 480.77 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 58191687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).