3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one

C21H19NO3S2 — CID 2827155

IUPAC3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one
SMILESCCc1ccc(SC(CC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C21H19NO3S2/c1-2-18-11-12-21(26-18)27-20(14-19(23)15-7-4-3-5-8-15)16-9-6-10-17(13-16)22(24)25/h3-13,20H,2,14H2,1H3
InChIKeyPOKOBVWQNZPACH-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.33
Rot. Bonds8

About 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one

3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 2827155) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one
PubChem CID2827155
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one
SMILESCCc1ccc(SC(CC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C21H19NO3S2/c1-2-18-11-12-21(26-18)27-20(14-19(23)15-7-4-3-5-8-15)16-9-6-10-17(13-16)22(24)25/h3-13,20H,2,14H2,1H3
InChIKeyPOKOBVWQNZPACH-UHFFFAOYSA-N
XLogP6.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one
CID 126477958
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate
CID 152631283
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one (CID 2827155) is 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one is CCc1ccc(SC(CC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is POKOBVWQNZPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-2-18-11-12-21(26-18)27-20(14-19(23)15-7-4-3-5-8-15)16-9-6-10-17(13-16)22(24)25/h3-13,20H,2,14H2,1H3.
What are the key properties of 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one?
3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 397.52 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 2827155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).