2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C19H22ClNO4S2 — CID 40775848

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1cc(OCC(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C19H22ClNO4S2/c1-13-5-7-26-18(13)10-21(15-6-8-27(23,24)12-15)19(22)11-25-16-3-4-17(20)14(2)9-16/h3-5,7,9,15H,6,8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyMLKSVAQKRKMBOB-OAHLLOKOSA-N
MW427.98 g/mol
LogP3.61
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 40775848) has the molecular formula C19H22ClNO4S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID40775848
Molecular FormulaC19H22ClNO4S2
Molecular Weight427.98 g/mol
Exact Mass427.07
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1cc(OCC(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C19H22ClNO4S2/c1-13-5-7-26-18(13)10-21(15-6-8-27(23,24)12-15)19(22)11-25-16-3-4-17(20)14(2)9-16/h3-5,7,9,15H,6,8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyMLKSVAQKRKMBOB-OAHLLOKOSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643142
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818091
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643149
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 26818821
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
(2R)-2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 40871789

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 40775848) is 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1cc(OCC(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is MLKSVAQKRKMBOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClNO4S2/c1-13-5-7-26-18(13)10-21(15-6-8-27(23,24)12-15)19(22)11-25-16-3-4-17(20)14(2)9-16/h3-5,7,9,15H,6,8,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 427.98 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 40775848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).