ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate

C24H23BrN2O4S2 — CID 19188053

IUPACethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C24H23BrN2O4S2/c1-4-30-23(29)21-18(16-7-9-17(25)10-8-16)13-33-22(21)27-24(32)26-20(28)12-31-19-11-14(2)5-6-15(19)3/h5-11,13H,4,12H2,1-3H3,(H2,26,27,28,32)
InChIKeyVVORDQHUVCRFFJ-UHFFFAOYSA-N
MW547.50 g/mol
LogP5.86
Rot. Bonds7

About ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19188053) has the molecular formula C24H23BrN2O4S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19188053
Molecular FormulaC24H23BrN2O4S2
Molecular Weight547.50 g/mol
Exact Mass546.03
IUPAC Nameethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C24H23BrN2O4S2/c1-4-30-23(29)21-18(16-7-9-17(25)10-8-16)13-33-22(21)27-24(32)26-20(28)12-31-19-11-14(2)5-6-15(19)3/h5-11,13H,4,12H2,1-3H3,(H2,26,27,28,32)
InChIKeyVVORDQHUVCRFFJ-UHFFFAOYSA-N
XLogP5.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 4863546
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218455
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 4-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate (CID 19188053) is ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)COc1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is VVORDQHUVCRFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4S2/c1-4-30-23(29)21-18(16-7-9-17(25)10-8-16)13-33-22(21)27-24(32)26-20(28)12-31-19-11-14(2)5-6-15(19)3/h5-11,13H,4,12H2,1-3H3,(H2,26,27,28,32).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 547.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19188053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).