4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one

C26H25ClN4O5S2 — CID 160904397

IUPAC4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one
SMILESCOc1ccc(N2CCOCC2=O)cc1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C26H25ClN4O5S2/c1-35-22-9-8-20(30-11-12-36-16-25(30)32)15-21(22)31-24(28-29-26(31)23-3-2-13-37-23)17-38(33,34)14-10-18-4-6-19(27)7-5-18/h2-9,13,15H,10-12,14,16-17H2,1H3
InChIKeySPYAMUUHKYBYBW-UHFFFAOYSA-N
MW573.10 g/mol
LogP4.18
Rot. Bonds9

About 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one

4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one (PubChem CID 160904397) has the molecular formula C26H25ClN4O5S2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one
PubChem CID160904397
Molecular FormulaC26H25ClN4O5S2
Molecular Weight573.10 g/mol
Exact Mass572.10
IUPAC Name4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one
SMILESCOc1ccc(N2CCOCC2=O)cc1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C26H25ClN4O5S2/c1-35-22-9-8-20(30-11-12-36-16-25(30)32)15-21(22)31-24(28-29-26(31)23-3-2-13-37-23)17-38(33,34)14-10-18-4-6-19(27)7-5-18/h2-9,13,15H,10-12,14,16-17H2,1H3
InChIKeySPYAMUUHKYBYBW-UHFFFAOYSA-N
XLogP4.18
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.10
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 157395774
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine
CID 155197398
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
4-(4-methoxy-3-propan-2-yloxyphenyl)morpholin-3-one
CID 165481667
2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
CID 91756333
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536793
tert-butyl-[[2-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]-3-methoxyphenyl]methoxy]-dimethylsilane;3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535318
ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate
CID 134541187
7,16-bis(2-methoxyphenyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 11016587
4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 2039727
4-(3,4,5-trimethoxyphenyl)morpholin-3-one
CID 165481703

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one?
The IUPAC name of 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one (CID 160904397) is 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one?
The canonical SMILES for 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one is COc1ccc(N2CCOCC2=O)cc1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one?
The InChIKey is SPYAMUUHKYBYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S2/c1-35-22-9-8-20(30-11-12-36-16-25(30)32)15-21(22)31-24(28-29-26(31)23-3-2-13-37-23)17-38(33,34)14-10-18-4-6-19(27)7-5-18/h2-9,13,15H,10-12,14,16-17H2,1H3.
What are the key properties of 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one?
4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one has a molecular weight of 573.10 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one is sourced from PubChem (CID 160904397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).