methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate

C20H16BrClN2O3S — CID 19227546

IUPACmethyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrClN2O3S/c1-11-16(12-6-8-13(21)9-7-12)17(19(25)27-2)18(28-11)24-20(26)23-15-5-3-4-14(22)10-15/h3-10H,1-2H3,(H2,23,24,26)
InChIKeySTZNBFXSNAKDGO-UHFFFAOYSA-N
MW479.78 g/mol
LogP6.57
Rot. Bonds4

About methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19227546) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
PubChem CID19227546
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrClN2O3S/c1-11-16(12-6-8-13(21)9-7-12)17(19(25)27-2)18(28-11)24-20(26)23-15-5-3-4-14(22)10-15/h3-10H,1-2H3,(H2,23,24,26)
InChIKeySTZNBFXSNAKDGO-UHFFFAOYSA-N
XLogP6.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 19226572
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
CID 19226199
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 2-[(2-bromophenyl)carbamoylamino]-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 17217941

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate (CID 19227546) is methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is STZNBFXSNAKDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-11-16(12-6-8-13(21)9-7-12)17(19(25)27-2)18(28-11)24-20(26)23-15-5-3-4-14(22)10-15/h3-10H,1-2H3,(H2,23,24,26).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 479.78 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19227546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).