3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one

C20H19NOS2 — CID 21184485

IUPAC3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Cc3ccccc3)sc(-c3nccs3)c2C1
InChIInChI=1S/C20H19NOS2/c1-20(2)11-14-17(15(22)12-20)16(10-13-6-4-3-5-7-13)24-18(14)19-21-8-9-23-19/h3-9H,10-12H2,1-2H3
InChIKeySMFNACWRXMNLMR-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.62
Rot. Bonds3

About 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one

3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184485) has the molecular formula C20H19NOS2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184485
Molecular FormulaC20H19NOS2
Molecular Weight353.51 g/mol
Exact Mass353.09
IUPAC Name3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Cc3ccccc3)sc(-c3nccs3)c2C1
InChIInChI=1S/C20H19NOS2/c1-20(2)11-14-17(15(22)12-20)16(10-13-6-4-3-5-7-13)24-18(14)19-21-8-9-23-19/h3-9H,10-12H2,1-2H3
InChIKeySMFNACWRXMNLMR-UHFFFAOYSA-N
XLogP5.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184485) is 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(Cc3ccccc3)sc(-c3nccs3)c2C1.
What is the InChIKey of 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is SMFNACWRXMNLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS2/c1-20(2)11-14-17(15(22)12-20)16(10-13-6-4-3-5-7-13)24-18(14)19-21-8-9-23-19/h3-9H,10-12H2,1-2H3.
What are the key properties of 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 353.51 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).