ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate

C26H20Cl2N2O5S — CID 18376881

IUPACethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H20Cl2N2O5S/c1-2-34-21(31)14-35-19-8-5-7-18(25(32)29-16-12-10-15(27)11-13-16)23(19)30-26(33)24-22(28)17-6-3-4-9-20(17)36-24/h3-13H,2,14H2,1H3,(H,29,32)(H,30,33)
InChIKeyHWNLGEBALKTMJZ-UHFFFAOYSA-N
MW543.43 g/mol
LogP6.65
Rot. Bonds8

About ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate

ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate (PubChem CID 18376881) has the molecular formula C26H20Cl2N2O5S and a molecular weight of 543.43 g/mol. Its IUPAC name is ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate
PubChem CID18376881
Molecular FormulaC26H20Cl2N2O5S
Molecular Weight543.43 g/mol
Exact Mass542.05
IUPAC Nameethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H20Cl2N2O5S/c1-2-34-21(31)14-35-19-8-5-7-18(25(32)29-16-12-10-15(27)11-13-16)23(19)30-26(33)24-22(28)17-6-3-4-9-20(17)36-24/h3-13H,2,14H2,1H3,(H,29,32)(H,30,33)
InChIKeyHWNLGEBALKTMJZ-UHFFFAOYSA-N
XLogP6.65
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 18376897
CID 18376897
CID 18376970
CID 18376970
CID 18377031
CID 18377031
CID 931557
CID 931557
CID 44364946
CID 44364946
CID 44365103
CID 44365103
CID 155559475
CID 155559475
CID 807717
CID 807717
CID 2434447
CID 2434447
CID 18376724
CID 18376724
CID 141470884
CID 141470884
CID 995287
CID 995287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate (CID 18376881) is ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate is CCOC(=O)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate?
The InChIKey is HWNLGEBALKTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5S/c1-2-34-21(31)14-35-19-8-5-7-18(25(32)29-16-12-10-15(27)11-13-16)23(19)30-26(33)24-22(28)17-6-3-4-9-20(17)36-24/h3-13H,2,14H2,1H3,(H,29,32)(H,30,33).
What are the key properties of ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate?
ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate has a molecular weight of 543.43 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate is sourced from PubChem (CID 18376881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).