3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)

C26H25FeNO2S — CID 139234508

IUPAC3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)
SMILESCOc1ccc(C(CC([O-])=C2C=CC=C2)Sc2ccccc2N)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C21H21NO2S.C5H5.Fe/c1-24-17-12-10-16(11-13-17)21(14-19(23)15-6-2-3-7-15)25-20-9-5-4-8-18(20)22;1-2-4-5-3-1;/h2-13,21,23H,14,22H2,1H3;1-5H;/q;-1;+2/p-1
InChIKeyLSJURWFZRUVBRY-UHFFFAOYSA-M
MW471.40 g/mol
LogP5.64
Rot. Bonds6

About 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)

3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139234508) has the molecular formula C26H25FeNO2S and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)
PubChem CID139234508
Molecular FormulaC26H25FeNO2S
Molecular Weight471.40 g/mol
Exact Mass471.10
IUPAC Name3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)
SMILESCOc1ccc(C(CC([O-])=C2C=CC=C2)Sc2ccccc2N)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C21H21NO2S.C5H5.Fe/c1-24-17-12-10-16(11-13-17)21(14-19(23)15-6-2-3-7-15)25-20-9-5-4-8-18(20)22;1-2-4-5-3-1;/h2-13,21,23H,14,22H2,1H3;1-5H;/q;-1;+2/p-1
InChIKeyLSJURWFZRUVBRY-UHFFFAOYSA-M
XLogP5.64
TPSA58.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(5-(4-Methoxyphenyl)thiophen-2-yl)benzenamine
CID 44408839
3-[(2-Aminophenyl)sulfanyl]-1,3-bis(4-methoxyphenyl)propan-1-one
CID 300917
3-[(2-Aminophenyl)sulfanyl]-3-(4-methoxyphenyl)-1-(4-methylphenyl)-1-propanone
CID 300914
2-(4-Methoxyphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 317091
2-[(4-methoxybenzyl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide
CID 848414
4-(4-Methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728666
2-{[1-(4-Methoxyphenyl)-2-nitroethyl]sulfanyl}aniline
CID 2787879
2-[1-(4-Ethoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 340719
4-[1-(4-Methoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 2826416
3-[(2-Aminophenyl)sulfanyl]-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 300913
4-(4-Methoxyphenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 367268
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)aniline
CID 162623278

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+) (CID 139234508) is 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+) is COc1ccc(C(CC([O-])=C2C=CC=C2)Sc2ccccc2N)cc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is LSJURWFZRUVBRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21NO2S.C5H5.Fe/c1-24-17-12-10-16(11-13-17)21(14-19(23)15-6-2-3-7-15)25-20-9-5-4-8-18(20)22;1-2-4-5-3-1;/h2-13,21,23H,14,22H2,1H3;1-5H;/q;-1;+2/p-1.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)?
3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 471.40 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139234508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).