N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide

C14H20ClNO3S2 — CID 119052875

IUPACN-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCCCCc1ccc(Cl)s1
InChIInChI=1S/C14H20ClNO3S2/c15-13-5-4-12(20-13)3-1-2-7-16-14(17)9-11-6-8-21(18,19)10-11/h4-5,11H,1-3,6-10H2,(H,16,17)
InChIKeyZIBGOYFJDXVPAR-UHFFFAOYSA-N
MW349.91 g/mol
LogP2.67
Rot. Bonds7

About N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide

N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 119052875) has the molecular formula C14H20ClNO3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID119052875
Molecular FormulaC14H20ClNO3S2
Molecular Weight349.91 g/mol
Exact Mass349.06
IUPAC NameN-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCCCCc1ccc(Cl)s1
InChIInChI=1S/C14H20ClNO3S2/c15-13-5-4-12(20-13)3-1-2-7-16-14(17)9-11-6-8-21(18,19)10-11/h4-5,11H,1-3,6-10H2,(H,16,17)
InChIKeyZIBGOYFJDXVPAR-UHFFFAOYSA-N
XLogP2.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60741009
(E)-N-[4-(5-chlorothiophen-2-yl)butyl]-N'-cyclopropylbut-2-enediamide
CID 146105735
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
CID 110417133
2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxypentyl)acetamide
CID 107299589
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
CID 122013691
4-(4-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]butanamide
CID 110417130
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593410
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281062
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281064
N-[6-(5-chlorothiophen-2-yl)hexyl]cyclopropanamine
CID 65308853
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95598021

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide (CID 119052875) is N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide is O=C(CC1CCS(=O)(=O)C1)NCCCCc1ccc(Cl)s1.
What is the InChIKey of N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is ZIBGOYFJDXVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S2/c15-13-5-4-12(20-13)3-1-2-7-16-14(17)9-11-6-8-21(18,19)10-11/h4-5,11H,1-3,6-10H2,(H,16,17).
What are the key properties of N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 349.91 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 119052875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).