4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide

C11H14ClNO3S — CID 78798225

IUPAC4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NCCCO
InChIInChI=1S/C11H14ClNO3S/c12-10-4-3-9(17-10)8(15)2-5-11(16)13-6-1-7-14/h3-4,14H,1-2,5-7H2,(H,13,16)
InChIKeyBTDUOVUKRCRCDK-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.86
Rot. Bonds7

About 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide (PubChem CID 78798225) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide
PubChem CID78798225
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NCCCO
InChIInChI=1S/C11H14ClNO3S/c12-10-4-3-9(17-10)8(15)2-5-11(16)13-6-1-7-14/h3-4,14H,1-2,5-7H2,(H,13,16)
InChIKeyBTDUOVUKRCRCDK-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chlorothiophen-2-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 18108735
4-(5-chlorothiophen-2-yl)-N-(3-cyclohexyloxypropyl)-4-oxobutanamide
CID 134030077
4-(5-chlorothiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]-4-oxobutanamide
CID 18104965
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 55408934
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
CID 9450281
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 142178615
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 26583308
4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
CID 60513103
4-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-oxobutanamide
CID 51162757

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide (CID 78798225) is 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)s1)NCCCO.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide?
The InChIKey is BTDUOVUKRCRCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c12-10-4-3-9(17-10)8(15)2-5-11(16)13-6-1-7-14/h3-4,14H,1-2,5-7H2,(H,13,16).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide has a molecular weight of 275.76 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide is sourced from PubChem (CID 78798225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).