3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one

C22H24ClNO2S2 — CID 2820052

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCN(C)C=CC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C22H24ClNO2S2/c1-22(2)11-16-19(18(26)12-22)21(27-13-14-5-7-15(23)8-6-14)28-20(16)17(25)9-10-24(3)4/h5-10H,11-13H2,1-4H3
InChIKeyGRCOSDBMHHDVQA-UHFFFAOYSA-N
MW434.03 g/mol
LogP6.11
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one

3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820052) has the molecular formula C22H24ClNO2S2 and a molecular weight of 434.03 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820052
Molecular FormulaC22H24ClNO2S2
Molecular Weight434.03 g/mol
Exact Mass433.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCN(C)C=CC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C22H24ClNO2S2/c1-22(2)11-16-19(18(26)12-22)21(27-13-14-5-7-15(23)8-6-14)28-20(16)17(25)9-10-24(3)4/h5-10H,11-13H2,1-4H3
InChIKeyGRCOSDBMHHDVQA-UHFFFAOYSA-N
XLogP6.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.03
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820052) is 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is CN(C)C=CC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is GRCOSDBMHHDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2S2/c1-22(2)11-16-19(18(26)12-22)21(27-13-14-5-7-15(23)8-6-14)28-20(16)17(25)9-10-24(3)4/h5-10H,11-13H2,1-4H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 434.03 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).