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

C19H23NOS2 — CID 21184510

IUPAC3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(C3CCCCC3)sc(-c3nccs3)c2C1
InChIInChI=1S/C19H23NOS2/c1-19(2)10-13-15(14(21)11-19)16(12-6-4-3-5-7-12)23-17(13)18-20-8-9-22-18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyIWPJQJYQCQRYCY-UHFFFAOYSA-N
MW345.53 g/mol
LogP6.07
Rot. Bonds2

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

3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184510) has the molecular formula C19H23NOS2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184510
Molecular FormulaC19H23NOS2
Molecular Weight345.53 g/mol
Exact Mass345.12
IUPAC Name3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(C3CCCCC3)sc(-c3nccs3)c2C1
InChIInChI=1S/C19H23NOS2/c1-19(2)10-13-15(14(21)11-19)16(12-6-4-3-5-7-12)23-17(13)18-20-8-9-22-18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyIWPJQJYQCQRYCY-UHFFFAOYSA-N
XLogP6.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184510) is 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(C3CCCCC3)sc(-c3nccs3)c2C1.
What is the InChIKey of 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is IWPJQJYQCQRYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS2/c1-19(2)10-13-15(14(21)11-19)16(12-6-4-3-5-7-12)23-17(13)18-20-8-9-22-18/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 345.53 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).