sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone

C25H26NNaO3S — CID 58863760

IUPACsodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3cccc(SC(C)(C)CO[O-])c3)c2)cc1.[Na+]
InChIInChI=1S/C25H27NO3S.Na/c1-19-9-11-21(12-10-19)24(27)22-13-15-26(17-22)14-5-7-20-6-4-8-23(16-20)30-25(2,3)18-29-28;/h4-13,15-17,28H,14,18H2,1-3H3;/q;+1/p-1/b7-5+;
InChIKeyOXKSQIAIWLQXRQ-GZOLSCHFSA-M
MW443.54 g/mol
LogP1.91
Rot. Bonds9

About sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone

sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone (PubChem CID 58863760) has the molecular formula C25H26NNaO3S and a molecular weight of 443.54 g/mol. Its IUPAC name is sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Namesodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone
PubChem CID58863760
Molecular FormulaC25H26NNaO3S
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Namesodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3cccc(SC(C)(C)CO[O-])c3)c2)cc1.[Na+]
InChIInChI=1S/C25H27NO3S.Na/c1-19-9-11-21(12-10-19)24(27)22-13-15-26(17-22)14-5-7-20-6-4-8-23(16-20)30-25(2,3)18-29-28;/h4-13,15-17,28H,14,18H2,1-3H3;/q;+1/p-1/b7-5+;
InChIKeyOXKSQIAIWLQXRQ-GZOLSCHFSA-M
XLogP1.91
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone (CID 58863760) is sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccn(C/C=C/c3cccc(SC(C)(C)CO[O-])c3)c2)cc1.[Na+].
What is the InChIKey of sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone?
The InChIKey is OXKSQIAIWLQXRQ-GZOLSCHFSA-M. The full InChI is InChI=1S/C25H27NO3S.Na/c1-19-9-11-21(12-10-19)24(27)22-13-15-26(17-22)14-5-7-20-6-4-8-23(16-20)30-25(2,3)18-29-28;/h4-13,15-17,28H,14,18H2,1-3H3;/q;+1/p-1/b7-5+;.
What are the key properties of sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone?
sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone has a molecular weight of 443.54 g/mol, XLogP of 1.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58863760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).