1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone

C14H13BrN2O3S — CID 62872850

IUPAC1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H13BrN2O3S/c1-9(18)12-6-11(17(19)20)3-4-13(12)16(2)7-10-5-14(15)21-8-10/h3-6,8H,7H2,1-2H3
InChIKeyDOWGRVCTPSCOPF-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.26
Rot. Bonds5

About 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone

1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone (PubChem CID 62872850) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
PubChem CID62872850
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H13BrN2O3S/c1-9(18)12-6-11(17(19)20)3-4-13(12)16(2)7-10-5-14(15)21-8-10/h3-6,8H,7H2,1-2H3
InChIKeyDOWGRVCTPSCOPF-UHFFFAOYSA-N
XLogP4.26
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
CID 54982109
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
CID 47281195
4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81244059
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitrobenzoic acid
CID 43396367
5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
CID 115501051
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
CID 54982394
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone (CID 62872850) is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1csc(Br)c1.
What is the InChIKey of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone?
The InChIKey is DOWGRVCTPSCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-9(18)12-6-11(17(19)20)3-4-13(12)16(2)7-10-5-14(15)21-8-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone?
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone has a molecular weight of 369.24 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 62872850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).