1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone

C27H25NOS — CID 144790224

IUPAC1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone
SMILESC=C/C=C\C(=C/C)SNc1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C27H25NOS/c1-4-6-7-27(5-2)30-28-26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)20(3)29/h4-19,28H,1H2,2-3H3/b7-6-,27-5+
InChIKeyAIECAYMWJRSRRZ-HHSYEQHYSA-N
MW411.57 g/mol
LogP7.93
Rot. Bonds8

About 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone

1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone (PubChem CID 144790224) has the molecular formula C27H25NOS and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone
PubChem CID144790224
Molecular FormulaC27H25NOS
Molecular Weight411.57 g/mol
Exact Mass411.17
IUPAC Name1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone
SMILESC=C/C=C\C(=C/C)SNc1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C27H25NOS/c1-4-6-7-27(5-2)30-28-26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)20(3)29/h4-19,28H,1H2,2-3H3/b7-6-,27-5+
InChIKeyAIECAYMWJRSRRZ-HHSYEQHYSA-N
XLogP7.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
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N-(4-acetylphenyl)-2-[(1Z)-buta-1,3-dienyl]sulfanylpropanamide
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1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone
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formaldehyde;1-(4-phenylphenyl)ethanone
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1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1-(4-acetylphenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911352
(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one
CID 167131881
1-[4-(chloroamino)phenyl]ethanone
CID 140987111
1-[4-(sulfanylamino)phenyl]ethanone
CID 143142211

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone (CID 144790224) is 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone is C=C/C=C\C(=C/C)SNc1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone?
The InChIKey is AIECAYMWJRSRRZ-HHSYEQHYSA-N. The full InChI is InChI=1S/C27H25NOS/c1-4-6-7-27(5-2)30-28-26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)20(3)29/h4-19,28H,1H2,2-3H3/b7-6-,27-5+.
What are the key properties of 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone?
1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone has a molecular weight of 411.57 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 144790224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).