1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone

C17H17NOS2 — CID 115787084

IUPAC1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C17H17NOS2/c1-17(2,3)15-10-21-16(18-15)8-13(19)12-9-20-14-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3
InChIKeyODPWFTIJFINOBC-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.08
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone

1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (PubChem CID 115787084) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
PubChem CID115787084
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C17H17NOS2/c1-17(2,3)15-10-21-16(18-15)8-13(19)12-9-20-14-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3
InChIKeyODPWFTIJFINOBC-UHFFFAOYSA-N
XLogP5.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115789307
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3-chloro-2-methylphenyl)ethanone
CID 107101733
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 79820179
2-(1-benzothiophen-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 142538886
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
CID 116563946
1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]ethanone
CID 79816848
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
CID 149310897
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chloro-2,5-difluorophenyl)ethanone
CID 115787127
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 79820414
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methyl-2-pyridinyl)ethanone
CID 79820339
3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
CID 58198639

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (CID 115787084) is 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is CC(C)(C)c1csc(CC(=O)c2csc3ccccc23)n1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is ODPWFTIJFINOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-17(2,3)15-10-21-16(18-15)8-13(19)12-9-20-14-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 315.46 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 115787084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).