2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one

C23H22O2S2 — CID 71484943

IUPAC2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3cc(C)sc3C)C(=O)C(Oc3ccccc3)C2)c(C)s1
InChIInChI=1S/C23H22O2S2/c1-13-10-18(15(3)26-13)20-12-21(25-17-8-6-5-7-9-17)23(24)22(20)19-11-14(2)27-16(19)4/h5-11,21H,12H2,1-4H3
InChIKeyHKBCTYOYRUVQRT-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.37
Rot. Bonds4

About 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one

2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one (PubChem CID 71484943) has the molecular formula C23H22O2S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one
PubChem CID71484943
Molecular FormulaC23H22O2S2
Molecular Weight394.56 g/mol
Exact Mass394.11
IUPAC Name2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3cc(C)sc3C)C(=O)C(Oc3ccccc3)C2)c(C)s1
InChIInChI=1S/C23H22O2S2/c1-13-10-18(15(3)26-13)20-12-21(25-17-8-6-5-7-9-17)23(24)22(20)19-11-14(2)27-16(19)4/h5-11,21H,12H2,1-4H3
InChIKeyHKBCTYOYRUVQRT-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one?
The IUPAC name of 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one (CID 71484943) is 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one.
What is the SMILES notation for 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one?
The canonical SMILES for 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one is Cc1cc(C2=C(c3cc(C)sc3C)C(=O)C(Oc3ccccc3)C2)c(C)s1.
What is the InChIKey of 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one?
The InChIKey is HKBCTYOYRUVQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S2/c1-13-10-18(15(3)26-13)20-12-21(25-17-8-6-5-7-9-17)23(24)22(20)19-11-14(2)27-16(19)4/h5-11,21H,12H2,1-4H3.
What are the key properties of 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one?
2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one has a molecular weight of 394.56 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one is sourced from PubChem (CID 71484943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).