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

C18H20ClNO4S2 — CID 3795010

IUPAC2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H20ClNO4S2/c1-13-9-15(4-5-17(13)19)24-11-18(21)20(10-16-3-2-7-25-16)14-6-8-26(22,23)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3
InChIKeyXBSXQFCVNVLEHY-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.30
Rot. Bonds6

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

2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3795010) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3795010
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H20ClNO4S2/c1-13-9-15(4-5-17(13)19)24-11-18(21)20(10-16-3-2-7-25-16)14-6-8-26(22,23)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3
InChIKeyXBSXQFCVNVLEHY-UHFFFAOYSA-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-ethyl-2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510929
2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 662331
2-(3,5-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 662528
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 662623
2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 662990
2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 3431972
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3436376
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-[4-(propan-2-yl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 3494694
2-(2-chlorophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 4365772
6-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)-4H-chromene-2-carboxamide
CID 4891749
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methoxyphenoxy)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 16013007

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 3795010) is 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XBSXQFCVNVLEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S2/c1-13-9-15(4-5-17(13)19)24-11-18(21)20(10-16-3-2-7-25-16)14-6-8-26(22,23)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(4-chloro-3-methylphenoxy)-N-(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-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3795010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).