2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

C15H14ClNO3S — CID 4961817

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14ClNO3S/c16-9-15(18)17(10-12-2-1-7-21-12)11-3-4-13-14(8-11)20-6-5-19-13/h1-4,7-8H,5-6,9-10H2
InChIKeyQBKUPJQFZWCFBG-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.29
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4961817) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4961817
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14ClNO3S/c16-9-15(18)17(10-12-2-1-7-21-12)11-3-4-13-14(8-11)20-6-5-19-13/h1-4,7-8H,5-6,9-10H2
InChIKeyQBKUPJQFZWCFBG-UHFFFAOYSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thiophene-2-carboxamide
CID 2810390
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N'-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiophen-2-ylmethyl-oxalamide
CID 3221308
N-(thien-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
CID 15945345
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 16361015
2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 5100616
N-((thiophen-2-yl)methyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 2534992
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide
CID 72937606
2-chloro-N-(thiophen-3-ylmethyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 178316649
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylacetamide
CID 1078403
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4827281
N1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N2-(thiophen-2-ylmethyl)oxalamide
CID 7584931
N1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N2-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)oxalamide
CID 16887361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 4961817) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QBKUPJQFZWCFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-9-15(18)17(10-12-2-1-7-21-12)11-3-4-13-14(8-11)20-6-5-19-13/h1-4,7-8H,5-6,9-10H2.
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 323.80 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).