(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C24H22O2S2 — CID 56839657

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(C)sc3C)cc2)c(C)s1
InChIInChI=1S/C24H22O2S2/c1-15-13-21(17(3)27-15)23(25)11-9-19-5-7-20(8-6-19)10-12-24(26)22-14-16(2)28-18(22)4/h5-14H,1-4H3/b11-9+,12-10+
InChIKeyIAHIETBDWTXPOB-WGDLNXRISA-N
MW406.57 g/mol
LogP6.84
Rot. Bonds6

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 56839657) has the molecular formula C24H22O2S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
PubChem CID56839657
Molecular FormulaC24H22O2S2
Molecular Weight406.57 g/mol
Exact Mass406.11
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(C)sc3C)cc2)c(C)s1
InChIInChI=1S/C24H22O2S2/c1-15-13-21(17(3)27-15)23(25)11-9-19-5-7-20(8-6-19)10-12-24(26)22-14-16(2)28-18(22)4/h5-14H,1-4H3/b11-9+,12-10+
InChIKeyIAHIETBDWTXPOB-WGDLNXRISA-N
XLogP6.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 56839657) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(C)sc3C)cc2)c(C)s1.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The InChIKey is IAHIETBDWTXPOB-WGDLNXRISA-N. The full InChI is InChI=1S/C24H22O2S2/c1-15-13-21(17(3)27-15)23(25)11-9-19-5-7-20(8-6-19)10-12-24(26)22-14-16(2)28-18(22)4/h5-14H,1-4H3/b11-9+,12-10+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 406.57 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 56839657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).