2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione

C21H17NO4S — CID 154708487

IUPAC2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C21H17NO4S/c23-20(15-8-3-1-4-9-15)19(21(24)16-10-5-2-6-11-16)17(14-22(25)26)18-12-7-13-27-18/h1-13,17,19H,14H2/t17-/m0/s1
InChIKeyRZZSSHRHWXLEGE-KRWDZBQOSA-N
MW379.44 g/mol
LogP4.49
Rot. Bonds8

About 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione

2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 154708487) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID154708487
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C21H17NO4S/c23-20(15-8-3-1-4-9-15)19(21(24)16-10-5-2-6-11-16)17(14-22(25)26)18-12-7-13-27-18/h1-13,17,19H,14H2/t17-/m0/s1
InChIKeyRZZSSHRHWXLEGE-KRWDZBQOSA-N
XLogP4.49
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592666
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
3-nitro-2-thiophen-2-ylpropan-1-amine
CID 10726209
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one
CID 88723706

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione (CID 154708487) is 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is RZZSSHRHWXLEGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-20(15-8-3-1-4-9-15)19(21(24)16-10-5-2-6-11-16)17(14-22(25)26)18-12-7-13-27-18/h1-13,17,19H,14H2/t17-/m0/s1.
What are the key properties of 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione?
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 379.44 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 154708487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).