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

C17H19NOS2 — CID 21184447

IUPAC6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)=Cc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H19NOS2/c1-10(2)7-13-14-11(8-17(3,4)9-12(14)19)15(21-13)16-18-5-6-20-16/h5-7H,8-9H2,1-4H3
InChIKeyKLNWXPCGGYBZAP-UHFFFAOYSA-N
MW317.48 g/mol
LogP5.45
Rot. Bonds2

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

6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184447) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184447
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)=Cc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H19NOS2/c1-10(2)7-13-14-11(8-17(3,4)9-12(14)19)15(21-13)16-18-5-6-20-16/h5-7H,8-9H2,1-4H3
InChIKeyKLNWXPCGGYBZAP-UHFFFAOYSA-N
XLogP5.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184447) is 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one is CC(C)=Cc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is KLNWXPCGGYBZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-10(2)7-13-14-11(8-17(3,4)9-12(14)19)15(21-13)16-18-5-6-20-16/h5-7H,8-9H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 317.48 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-methylprop-1-enyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).