[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

C18H17NO6S — CID 7678426

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO6S/c1-11(17(20)12-4-7-14(24-2)8-5-12)25-18(21)13-6-9-16(26-3)15(10-13)19(22)23/h4-11H,1-3H3/t11-/m0/s1
InChIKeyKRQQNBSQBJKLMM-NSHDSACASA-N
MW375.40 g/mol
LogP3.75
Rot. Bonds7

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678426) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678426
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO6S/c1-11(17(20)12-4-7-14(24-2)8-5-12)25-18(21)13-6-9-16(26-3)15(10-13)19(22)23/h4-11H,1-3H3/t11-/m0/s1
InChIKeyKRQQNBSQBJKLMM-NSHDSACASA-N
XLogP3.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7489281
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
CID 7961821

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678426) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is KRQQNBSQBJKLMM-NSHDSACASA-N. The full InChI is InChI=1S/C18H17NO6S/c1-11(17(20)12-4-7-14(24-2)8-5-12)25-18(21)13-6-9-16(26-3)15(10-13)19(22)23/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 375.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).