6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one

C28H20ClNOS — CID 118329953

IUPAC6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one
SMILESO=c1cc(/C=C/c2ccccc2)c2cc(C(c3ccc(Cl)cc3)c3cccs3)ccc2[nH]1
InChIInChI=1S/C28H20ClNOS/c29-23-13-10-20(11-14-23)28(26-7-4-16-32-26)22-12-15-25-24(17-22)21(18-27(31)30-25)9-8-19-5-2-1-3-6-19/h1-18,28H,(H,30,31)/b9-8+
InChIKeyRILCRWXUINSYAK-CMDGGOBGSA-N
MW453.99 g/mol
LogP7.59
Rot. Bonds5

About 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one

6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one (PubChem CID 118329953) has the molecular formula C28H20ClNOS and a molecular weight of 453.99 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one
PubChem CID118329953
Molecular FormulaC28H20ClNOS
Molecular Weight453.99 g/mol
Exact Mass453.10
IUPAC Name6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one
SMILESO=c1cc(/C=C/c2ccccc2)c2cc(C(c3ccc(Cl)cc3)c3cccs3)ccc2[nH]1
InChIInChI=1S/C28H20ClNOS/c29-23-13-10-20(11-14-23)28(26-7-4-16-32-26)22-12-15-25-24(17-22)21(18-27(31)30-25)9-8-19-5-2-1-3-6-19/h1-18,28H,(H,30,31)/b9-8+
InChIKeyRILCRWXUINSYAK-CMDGGOBGSA-N
XLogP7.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one (CID 118329953) is 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one is O=c1cc(/C=C/c2ccccc2)c2cc(C(c3ccc(Cl)cc3)c3cccs3)ccc2[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one?
The InChIKey is RILCRWXUINSYAK-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H20ClNOS/c29-23-13-10-20(11-14-23)28(26-7-4-16-32-26)22-12-15-25-24(17-22)21(18-27(31)30-25)9-8-19-5-2-1-3-6-19/h1-18,28H,(H,30,31)/b9-8+.
What are the key properties of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one has a molecular weight of 453.99 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one is sourced from PubChem (CID 118329953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).