(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C17H15NO3S3 — CID 8941213

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2csc(-c3ccsc3)n2)s1
InChIInChI=1S/C17H15NO3S3/c1-11-2-4-15(24-11)14(19)3-5-16(20)21-8-13-10-23-17(18-13)12-6-7-22-9-12/h2,4,6-7,9-10H,3,5,8H2,1H3
InChIKeyPKMQBWHZGKCWGX-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.95
Rot. Bonds7

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 8941213) has the molecular formula C17H15NO3S3 and a molecular weight of 377.51 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID8941213
Molecular FormulaC17H15NO3S3
Molecular Weight377.51 g/mol
Exact Mass377.02
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2csc(-c3ccsc3)n2)s1
InChIInChI=1S/C17H15NO3S3/c1-11-2-4-15(24-11)14(19)3-5-16(20)21-8-13-10-23-17(18-13)12-6-7-22-9-12/h2,4,6-7,9-10H,3,5,8H2,1H3
InChIKeyPKMQBWHZGKCWGX-UHFFFAOYSA-N
XLogP4.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7891021
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-(3,4-dimethoxyphenyl)propanoate
CID 8849808
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8850024
(3-methyl-1,2-oxazol-5-yl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 40767085
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 8749608
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7838007
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 55665345

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 8941213) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2csc(-c3ccsc3)n2)s1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is PKMQBWHZGKCWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S3/c1-11-2-4-15(24-11)14(19)3-5-16(20)21-8-13-10-23-17(18-13)12-6-7-22-9-12/h2,4,6-7,9-10H,3,5,8H2,1H3.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 377.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 8941213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).