ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate

C34H29BrN4O5S3 — CID 166065112

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(c3ccc(C#N)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C34H29BrN4O5S3/c1-3-44-34(41)31-22(2)26-20-25(12-13-30(26)46-31)47(42,43)39(24-10-8-23(21-36)9-11-24)29-7-5-4-6-28(29)37-15-17-38(18-16-37)33(40)32-27(35)14-19-45-32/h4-14,19-20H,3,15-18H2,1-2H3
InChIKeyFOQFSVAHZJCIRT-UHFFFAOYSA-N
MW749.73 g/mol
LogP7.57
Rot. Bonds8

About ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065112) has the molecular formula C34H29BrN4O5S3 and a molecular weight of 749.73 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065112
Molecular FormulaC34H29BrN4O5S3
Molecular Weight749.73 g/mol
Exact Mass748.05
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(c3ccc(C#N)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C34H29BrN4O5S3/c1-3-44-34(41)31-22(2)26-20-25(12-13-30(26)46-31)47(42,43)39(24-10-8-23(21-36)9-11-24)29-7-5-4-6-28(29)37-15-17-38(18-16-37)33(40)32-27(35)14-19-45-32/h4-14,19-20H,3,15-18H2,1-2H3
InChIKeyFOQFSVAHZJCIRT-UHFFFAOYSA-N
XLogP7.57
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.73
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065112) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(c3ccc(C#N)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is FOQFSVAHZJCIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN4O5S3/c1-3-44-34(41)31-22(2)26-20-25(12-13-30(26)46-31)47(42,43)39(24-10-8-23(21-36)9-11-24)29-7-5-4-6-28(29)37-15-17-38(18-16-37)33(40)32-27(35)14-19-45-32/h4-14,19-20H,3,15-18H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 749.73 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(4-cyanophenyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).