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

C27H26BrN3O5S3 — CID 166065097

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)Nc3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C27H26BrN3O5S3/c1-3-36-27(33)24-17(2)19-16-18(8-9-23(19)38-24)39(34,35)29-21-6-4-5-7-22(21)30-11-13-31(14-12-30)26(32)25-20(28)10-15-37-25/h4-10,15-16,29H,3,11-14H2,1-2H3
InChIKeyRXOQYTCXDIFENA-UHFFFAOYSA-N
MW648.63 g/mol
LogP5.97
Rot. Bonds7

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065097) has the molecular formula C27H26BrN3O5S3 and a molecular weight of 648.63 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065097
Molecular FormulaC27H26BrN3O5S3
Molecular Weight648.63 g/mol
Exact Mass647.02
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)Nc3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C27H26BrN3O5S3/c1-3-36-27(33)24-17(2)19-16-18(8-9-23(19)38-24)39(34,35)29-21-6-4-5-7-22(21)30-11-13-31(14-12-30)26(32)25-20(28)10-15-37-25/h4-10,15-16,29H,3,11-14H2,1-2H3
InChIKeyRXOQYTCXDIFENA-UHFFFAOYSA-N
XLogP5.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065097) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]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]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)Nc3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is RXOQYTCXDIFENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O5S3/c1-3-36-27(33)24-17(2)19-16-18(8-9-23(19)38-24)39(34,35)29-21-6-4-5-7-22(21)30-11-13-31(14-12-30)26(32)25-20(28)10-15-37-25/h4-10,15-16,29H,3,11-14H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 648.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).