4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde

C14H14N2O3S — CID 60658726

IUPAC4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
SMILESCCN(Cc1cccs1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-2-15(9-12-4-3-7-20-12)13-6-5-11(10-17)8-14(13)16(18)19/h3-8,10H,2,9H2,1H3
InChIKeyDVGPFTILYCULIU-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.50
Rot. Bonds6

About 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde

4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde (PubChem CID 60658726) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
PubChem CID60658726
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
SMILESCCN(Cc1cccs1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-2-15(9-12-4-3-7-20-12)13-6-5-11(10-17)8-14(13)16(18)19/h3-8,10H,2,9H2,1H3
InChIKeyDVGPFTILYCULIU-UHFFFAOYSA-N
XLogP3.50
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790
methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
CID 78842406
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
CID 43122011
N-ethyl-5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 133468172
2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113455
2-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 61436638
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzaldehyde
CID 62135933
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113458
4-[propan-2-yl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 54946766
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
4-(bromomethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107081602

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde (CID 60658726) is 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde is CCN(Cc1cccs1)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde?
The InChIKey is DVGPFTILYCULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-15(9-12-4-3-7-20-12)13-6-5-11(10-17)8-14(13)16(18)19/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde?
4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde has a molecular weight of 290.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 60658726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).