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

C35H33BrClN3O4S3 — CID 167174594

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)N(CCc3ccccc3Cl)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H33BrClN3O4S3/c1-3-44-35(42)32-23(2)26-22-25(12-13-31(26)46-32)47(43)40(16-14-24-8-4-5-9-28(24)37)30-11-7-6-10-29(30)38-17-19-39(20-18-38)34(41)33-27(36)15-21-45-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyBAKHJHCZTXJETD-UHFFFAOYSA-N
MW771.22 g/mol
LogP8.60
Rot. Bonds10

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 167174594) has the molecular formula C35H33BrClN3O4S3 and a molecular weight of 771.22 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID167174594
Molecular FormulaC35H33BrClN3O4S3
Molecular Weight771.22 g/mol
Exact Mass769.05
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)N(CCc3ccccc3Cl)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H33BrClN3O4S3/c1-3-44-35(42)32-23(2)26-22-25(12-13-31(26)46-32)47(43)40(16-14-24-8-4-5-9-28(24)37)30-11-7-6-10-29(30)38-17-19-39(20-18-38)34(41)33-27(36)15-21-45-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyBAKHJHCZTXJETD-UHFFFAOYSA-N
XLogP8.60
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.22
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 167174594) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)N(CCc3ccccc3Cl)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is BAKHJHCZTXJETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrClN3O4S3/c1-3-44-35(42)32-23(2)26-22-25(12-13-31(26)46-32)47(43)40(16-14-24-8-4-5-9-28(24)37)30-11-7-6-10-29(30)38-17-19-39(20-18-38)34(41)33-27(36)15-21-45-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 771.22 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 167174594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).