N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide

C10H12ClNO2S — CID 60951660

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C10H12ClNO2S/c1-7(13)5-10(14)12(2)6-8-3-4-9(11)15-8/h3-4H,5-6H2,1-2H3
InChIKeyKLSNMSXWAHKARH-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.34
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide (PubChem CID 60951660) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
PubChem CID60951660
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C10H12ClNO2S/c1-7(13)5-10(14)12(2)6-8-3-4-9(11)15-8/h3-4H,5-6H2,1-2H3
InChIKeyKLSNMSXWAHKARH-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
2-(4-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 78792244
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
2-[2-aminoethyl(methyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 55103655
1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81166939
N-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
CID 54869433
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate
CID 36522118
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide (CID 60951660) is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide is CC(=O)CC(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide?
The InChIKey is KLSNMSXWAHKARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-7(13)5-10(14)12(2)6-8-3-4-9(11)15-8/h3-4H,5-6H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide has a molecular weight of 245.73 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 60951660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).