2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

C18H20ClNO4S2 — CID 7123441

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClNO4S2/c1-13-9-14(19)4-5-17(13)24-11-18(21)20(10-16-3-2-7-25-16)15-6-8-26(22,23)12-15/h2-5,7,9,15H,6,8,10-12H2,1H3/t15-/m0/s1
InChIKeyYGKFEMUWUIIULE-HNNXBMFYSA-N
MW413.95 g/mol
LogP3.30
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 7123441) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID7123441
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClNO4S2/c1-13-9-14(19)4-5-17(13)24-11-18(21)20(10-16-3-2-7-25-16)15-6-8-26(22,23)12-15/h2-5,7,9,15H,6,8,10-12H2,1H3/t15-/m0/s1
InChIKeyYGKFEMUWUIIULE-HNNXBMFYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 43030995
N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 43030993
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 2471363
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 7123441) is 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YGKFEMUWUIIULE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20ClNO4S2/c1-13-9-14(19)4-5-17(13)24-11-18(21)20(10-16-3-2-7-25-16)15-6-8-26(22,23)12-15/h2-5,7,9,15H,6,8,10-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 413.95 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 7123441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).