4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide

C18H18ClNO4S — CID 9450281

IUPAC4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO4S/c19-17-5-4-16(25-17)13(21)2-6-18(22)20-8-7-12-1-3-14-15(11-12)24-10-9-23-14/h1,3-5,11H,2,6-10H2,(H,20,22)
InChIKeyASDTVOUXQISCOQ-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.49
Rot. Bonds7

About 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide (PubChem CID 9450281) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
PubChem CID9450281
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO4S/c19-17-5-4-16(25-17)13(21)2-6-18(22)20-8-7-12-1-3-14-15(11-12)24-10-9-23-14/h1,3-5,11H,2,6-10H2,(H,20,22)
InChIKeyASDTVOUXQISCOQ-UHFFFAOYSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
4-(5-chlorothiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]-4-oxobutanamide
CID 18104965
4-(5-chlorothiophen-2-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 18108735
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
CID 60513103
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide (CID 9450281) is 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)s1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide?
The InChIKey is ASDTVOUXQISCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-17-5-4-16(25-17)13(21)2-6-18(22)20-8-7-12-1-3-14-15(11-12)24-10-9-23-14/h1,3-5,11H,2,6-10H2,(H,20,22).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide has a molecular weight of 379.87 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 9450281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).