3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile

C11H15N3O3S — CID 113355886

IUPAC3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
SMILESCCN(CCC#N)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3S/c1-3-13(6-4-5-12)11-9(14(16)17)7-10(18-11)8(2)15/h7-8,15H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyBQRSZCLODRXNTK-QMMMGPOBSA-N
MW269.33 g/mol
LogP2.45
Rot. Bonds6

About 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile

3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile (PubChem CID 113355886) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
PubChem CID113355886
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
SMILESCCN(CCC#N)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3S/c1-3-13(6-4-5-12)11-9(14(16)17)7-10(18-11)8(2)15/h7-8,15H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyBQRSZCLODRXNTK-QMMMGPOBSA-N
XLogP2.45
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile (CID 113355886) is 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile is CCN(CCC#N)c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile?
The InChIKey is BQRSZCLODRXNTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-3-13(6-4-5-12)11-9(14(16)17)7-10(18-11)8(2)15/h7-8,15H,3-4,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile?
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile has a molecular weight of 269.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile is sourced from PubChem (CID 113355886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).