methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate

C21H15BrClNO3S — CID 4583734

IUPACmethyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C21H15BrClNO3S/c1-27-21(26)19-16(13-6-9-15(22)10-7-13)12-28-20(19)24-18(25)11-8-14-4-2-3-5-17(14)23/h2-12H,1H3,(H,24,25)
InChIKeySCKFLVOYGPXTTL-UHFFFAOYSA-N
MW476.78 g/mol
LogP6.27
Rot. Bonds5

About methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 4583734) has the molecular formula C21H15BrClNO3S and a molecular weight of 476.78 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID4583734
Molecular FormulaC21H15BrClNO3S
Molecular Weight476.78 g/mol
Exact Mass474.96
IUPAC Namemethyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C21H15BrClNO3S/c1-27-21(26)19-16(13-6-9-15(22)10-7-13)12-28-20(19)24-18(25)11-8-14-4-2-3-5-17(14)23/h2-12H,1H3,(H,24,25)
InChIKeySCKFLVOYGPXTTL-UHFFFAOYSA-N
XLogP6.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397
ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045682
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 4280410
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 5210052
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4619833
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 4583734) is methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is SCKFLVOYGPXTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClNO3S/c1-27-21(26)19-16(13-6-9-15(22)10-7-13)12-28-20(19)24-18(25)11-8-14-4-2-3-5-17(14)23/h2-12H,1H3,(H,24,25).
What are the key properties of methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 476.78 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4583734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).