2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile

C19H15N3O2S — CID 101374923

IUPAC2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2CC[C@H]1[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C19H15N3O2S/c20-10-14(11-21)19-15-5-2-1-4-13(15)7-8-16(19)17(12-22(23)24)18-6-3-9-25-18/h1-6,9,16-17H,7-8,12H2/t16-,17+/m0/s1
InChIKeyAVDBKGBZTLDDLS-DLBZAZTESA-N
MW349.42 g/mol
LogP4.17
Rot. Bonds4

About 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile

2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile (PubChem CID 101374923) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
PubChem CID101374923
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2CC[C@H]1[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C19H15N3O2S/c20-10-14(11-21)19-15-5-2-1-4-13(15)7-8-16(19)17(12-22(23)24)18-6-3-9-25-18/h1-6,9,16-17H,7-8,12H2/t16-,17+/m0/s1
InChIKeyAVDBKGBZTLDDLS-DLBZAZTESA-N
XLogP4.17
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-(Cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794626
2-(1,2,2a,3,8,8a-Hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794778
4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene
CID 144795049
2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 163844626
2-(4-Nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile
CID 16741329
2-[1-(3,4-Dimethylphenyl)-2-nitroethyl]thiophene
CID 57381349
2-(1-Naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene
CID 102283319

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile (CID 101374923) is 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccccc2CC[C@H]1[C@@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The InChIKey is AVDBKGBZTLDDLS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H15N3O2S/c20-10-14(11-21)19-15-5-2-1-4-13(15)7-8-16(19)17(12-22(23)24)18-6-3-9-25-18/h1-6,9,16-17H,7-8,12H2/t16-,17+/m0/s1.
What are the key properties of 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile has a molecular weight of 349.42 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 101374923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).