N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide

C17H18ClNO3S2 — CID 55361145

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18ClNO3S2/c1-2-19(10-13-4-6-16(18)24-13)17(20)11-23-12-3-5-14-15(9-12)22-8-7-21-14/h3-6,9H,2,7-8,10-11H2,1H3
InChIKeyKFGVCPMHMYUWBD-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.31
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide (PubChem CID 55361145) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide
PubChem CID55361145
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18ClNO3S2/c1-2-19(10-13-4-6-16(18)24-13)17(20)11-23-12-3-5-14-15(9-12)22-8-7-21-14/h3-6,9H,2,7-8,10-11H2,1H3
InChIKeyKFGVCPMHMYUWBD-UHFFFAOYSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide with MolForge

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Related Compounds

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290072
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 9006299
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8986745
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8562149
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290079
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577236
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide
CID 46807277
2-(4-amino-3-methylphenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 79129036
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-ethylacetamide
CID 55402339

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide (CID 55361145) is N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide is CCN(Cc1ccc(Cl)s1)C(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide?
The InChIKey is KFGVCPMHMYUWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c1-2-19(10-13-4-6-16(18)24-13)17(20)11-23-12-3-5-14-15(9-12)22-8-7-21-14/h3-6,9H,2,7-8,10-11H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide has a molecular weight of 383.92 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide is sourced from PubChem (CID 55361145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).