N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline

C14H15ClN2O3S — CID 106048903

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCCc2ccc(Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3S/c1-2-20-12-8-10(7-11(9-12)17(18)19)16-6-5-13-3-4-14(15)21-13/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyMPOKOUQXSCPRBN-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.36
Rot. Bonds7

About N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline

N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline (PubChem CID 106048903) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline
PubChem CID106048903
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCCc2ccc(Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3S/c1-2-20-12-8-10(7-11(9-12)17(18)19)16-6-5-13-3-4-14(15)21-13/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyMPOKOUQXSCPRBN-UHFFFAOYSA-N
XLogP4.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
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

N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
3-ethoxy-N-[(2-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 80724428
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline (CID 106048903) is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline is CCOc1cc(NCCc2ccc(Cl)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline?
The InChIKey is MPOKOUQXSCPRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-2-20-12-8-10(7-11(9-12)17(18)19)16-6-5-13-3-4-14(15)21-13/h3-4,7-9,16H,2,5-6H2,1H3.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline?
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline has a molecular weight of 326.81 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 106048903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).