1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone

C14H13ClN2O3S — CID 104613559

IUPAC1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)Cc2ccc(Cl)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9(18)12-7-10(3-5-13(12)17(19)20)16(2)8-11-4-6-14(15)21-11/h3-7H,8H2,1-2H3
InChIKeyYRLNLFUMDPEWPA-UHFFFAOYSA-N
MW324.79 g/mol
LogP4.15
Rot. Bonds5

About 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone

1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone (PubChem CID 104613559) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
PubChem CID104613559
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)Cc2ccc(Cl)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9(18)12-7-10(3-5-13(12)17(19)20)16(2)8-11-4-6-14(15)21-11/h3-7H,8H2,1-2H3
InChIKeyYRLNLFUMDPEWPA-UHFFFAOYSA-N
XLogP4.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
CID 80752826
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 39735708

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone (CID 104613559) is 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone is CC(=O)c1cc(N(C)Cc2ccc(Cl)s2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone?
The InChIKey is YRLNLFUMDPEWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9(18)12-7-10(3-5-13(12)17(19)20)16(2)8-11-4-6-14(15)21-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone?
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone has a molecular weight of 324.79 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).