1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone

C14H15N3O3S — CID 115964042

IUPAC1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)CCc2ccncc2)s1
InChIInChI=1S/C14H15N3O3S/c1-10(18)13-9-12(17(19)20)14(21-13)16(2)8-5-11-3-6-15-7-4-11/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyKYHZHKONJQNTQL-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.93
Rot. Bonds6

About 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone

1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964042) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
PubChem CID115964042
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)CCc2ccncc2)s1
InChIInChI=1S/C14H15N3O3S/c1-10(18)13-9-12(17(19)20)14(21-13)16(2)8-5-11-3-6-15-7-4-11/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyKYHZHKONJQNTQL-UHFFFAOYSA-N
XLogP2.93
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
CID 112623009
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
1-[2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazol-5-yl]ethanone
CID 62751470
1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964157
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 133442936
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972
4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 47084790
2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62753825
1-[5-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964368

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone (CID 115964042) is 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N(C)CCc2ccncc2)s1.
What is the InChIKey of 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is KYHZHKONJQNTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-10(18)13-9-12(17(19)20)14(21-13)16(2)8-5-11-3-6-15-7-4-11/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone?
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 305.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).