(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone

C26H19NO3S2 — CID 139403893

IUPAC(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
SMILESCc1cc(C)cc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(O)cs3)cc2)c1
InChIInChI=1S/C26H19NO3S2/c1-14-9-15(2)11-18(10-14)24(30)25-23(20-8-7-19(28)12-21(20)32-25)16-3-5-17(6-4-16)26-27-22(29)13-31-26/h3-13,28-29H,1-2H3
InChIKeyWSASFNFNDHGAOR-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.95
Rot. Bonds4

About (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone

(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone (PubChem CID 139403893) has the molecular formula C26H19NO3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
PubChem CID139403893
Molecular FormulaC26H19NO3S2
Molecular Weight457.58 g/mol
Exact Mass457.08
IUPAC Name(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
SMILESCc1cc(C)cc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(O)cs3)cc2)c1
InChIInChI=1S/C26H19NO3S2/c1-14-9-15(2)11-18(10-14)24(30)25-23(20-8-7-19(28)12-21(20)32-25)16-3-5-17(6-4-16)26-27-22(29)13-31-26/h3-13,28-29H,1-2H3
InChIKeyWSASFNFNDHGAOR-UHFFFAOYSA-N
XLogP6.95
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403968
[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate
CID 160899607
[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
CID 139404083
[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 139403913
[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone
CID 142412247
2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157173109
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 139404194
3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 139403964
2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
CID 139403890
[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404089
[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139403880
5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
CID 139404172

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone (CID 139403893) is (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone is Cc1cc(C)cc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(O)cs3)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
The InChIKey is WSASFNFNDHGAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S2/c1-14-9-15(2)11-18(10-14)24(30)25-23(20-8-7-19(28)12-21(20)32-25)16-3-5-17(6-4-16)26-27-22(29)13-31-26/h3-13,28-29H,1-2H3.
What are the key properties of (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone has a molecular weight of 457.58 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 139403893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).