5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline

C14H15ClN2O2S — CID 115555969

IUPAC5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1cc(C)c(C)s1
InChIInChI=1S/C14H15ClN2O2S/c1-8-4-11(20-10(8)3)7-16-13-6-12(15)14(17(18)19)5-9(13)2/h4-6,16H,7H2,1-3H3
InChIKeyQUFPAIUWIZTHMD-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.85
Rot. Bonds4

About 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline

5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline (PubChem CID 115555969) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
PubChem CID115555969
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1cc(C)c(C)s1
InChIInChI=1S/C14H15ClN2O2S/c1-8-4-11(20-10(8)3)7-16-13-6-12(15)14(17(18)19)5-9(13)2/h4-6,16H,7H2,1-3H3
InChIKeyQUFPAIUWIZTHMD-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
CID 106891602
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 104667898
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline (CID 115555969) is 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCc1cc(C)c(C)s1.
What is the InChIKey of 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is QUFPAIUWIZTHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8-4-11(20-10(8)3)7-16-13-6-12(15)14(17(18)19)5-9(13)2/h4-6,16H,7H2,1-3H3.
What are the key properties of 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline?
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 310.81 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 115555969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).