ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C24H25N3O7S2 — CID 4063898

IUPACethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(=O)OC)sc4ccccc34)cc2)CC1
InChIInChI=1S/C24H25N3O7S2/c1-3-34-24(30)26-12-14-27(15-13-26)36(31,32)17-10-8-16(9-11-17)22(28)25-20-18-6-4-5-7-19(18)35-21(20)23(29)33-2/h4-11H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyUXEGKGYHZOBAAG-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.40
Rot. Bonds6

About ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 4063898) has the molecular formula C24H25N3O7S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID4063898
Molecular FormulaC24H25N3O7S2
Molecular Weight531.61 g/mol
Exact Mass531.11
IUPAC Nameethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(=O)OC)sc4ccccc34)cc2)CC1
InChIInChI=1S/C24H25N3O7S2/c1-3-34-24(30)26-12-14-27(15-13-26)36(31,32)17-10-8-16(9-11-17)22(28)25-20-18-6-4-5-7-19(18)35-21(20)23(29)33-2/h4-11H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyUXEGKGYHZOBAAG-UHFFFAOYSA-N
XLogP3.40
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 4063898) is ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(=O)OC)sc4ccccc34)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is UXEGKGYHZOBAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S2/c1-3-34-24(30)26-12-14-27(15-13-26)36(31,32)17-10-8-16(9-11-17)22(28)25-20-18-6-4-5-7-19(18)35-21(20)23(29)33-2/h4-11H,3,12-15H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4063898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).