2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

C24H28ClN3O7S — CID 3869263

IUPAC2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSCC(=O)N2CCCN2C(=O)c2c(OC)ccc(Cl)c2OC)c1
InChIInChI=1S/C24H28ClN3O7S/c1-32-15-6-8-18(33-2)17(12-15)26-20(29)13-36-14-21(30)27-10-5-11-28(27)24(31)22-19(34-3)9-7-16(25)23(22)35-4/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,29)
InChIKeyBEXNYKPLPCIDMP-UHFFFAOYSA-N
MW538.02 g/mol
LogP3.34
Rot. Bonds10

About 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 3869263) has the molecular formula C24H28ClN3O7S and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID3869263
Molecular FormulaC24H28ClN3O7S
Molecular Weight538.02 g/mol
Exact Mass537.13
IUPAC Name2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSCC(=O)N2CCCN2C(=O)c2c(OC)ccc(Cl)c2OC)c1
InChIInChI=1S/C24H28ClN3O7S/c1-32-15-6-8-18(33-2)17(12-15)26-20(29)13-36-14-21(30)27-10-5-11-28(27)24(31)22-19(34-3)9-7-16(25)23(22)35-4/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,29)
InChIKeyBEXNYKPLPCIDMP-UHFFFAOYSA-N
XLogP3.34
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 4990578
2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569778
[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-cyclobutylmethanone
CID 3674670
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 7744036
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
CID 3443391
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 846639
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
2-(4-chloroindol-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39314339
N-(2,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylsulfanyl)acetamide
CID 134064364
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 26877190

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (CID 3869263) is 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSCC(=O)N2CCCN2C(=O)c2c(OC)ccc(Cl)c2OC)c1.
What is the InChIKey of 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is BEXNYKPLPCIDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O7S/c1-32-15-6-8-18(33-2)17(12-15)26-20(29)13-36-14-21(30)27-10-5-11-28(27)24(31)22-19(34-3)9-7-16(25)23(22)35-4/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 538.02 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3869263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).