[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C22H21N3O6S2 — CID 87047597

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSc3nnc(C)s3)c2)cc1
InChIInChI=1S/C22H21N3O6S2/c1-13-24-25-22(33-13)32-12-20(27)23-17-10-15(6-9-19(17)30-3)21(28)31-11-18(26)14-4-7-16(29-2)8-5-14/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyWRYDEHHYOYWQHM-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.63
Rot. Bonds10

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 87047597) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID87047597
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSc3nnc(C)s3)c2)cc1
InChIInChI=1S/C22H21N3O6S2/c1-13-24-25-22(33-13)32-12-20(27)23-17-10-15(6-9-19(17)30-3)21(28)31-11-18(26)14-4-7-16(29-2)8-5-14/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyWRYDEHHYOYWQHM-UHFFFAOYSA-N
XLogP3.63
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 87047597) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSc3nnc(C)s3)c2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WRYDEHHYOYWQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-13-24-25-22(33-13)32-12-20(27)23-17-10-15(6-9-19(17)30-3)21(28)31-11-18(26)14-4-7-16(29-2)8-5-14/h4-10H,11-12H2,1-3H3,(H,23,27).
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.56 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 87047597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).