(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C19H19N3O3S2 — CID 7743088

IUPAC(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCC(=O)Nc2ccccc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H19N3O3S2/c1-11-12(2)27-19-17(11)18(20-13(3)21-19)26-10-16(24)25-9-15(23)22-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,22,23)
InChIKeyAIELZRJYIQLWEJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.89
Rot. Bonds6

About (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7743088) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7743088
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCC(=O)Nc2ccccc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H19N3O3S2/c1-11-12(2)27-19-17(11)18(20-13(3)21-19)26-10-16(24)25-9-15(23)22-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,22,23)
InChIKeyAIELZRJYIQLWEJ-UHFFFAOYSA-N
XLogP3.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenyl-N-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]acetamide
CID 16567188
[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742618
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
N-[4-(difluoromethoxy)phenyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362656
N-(2-iodophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41213688
N-(2-fluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1076016
N-(4-methylphenyl)-2-[methyl-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetamide
CID 4821403
N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743011
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680672

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7743088) is (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1nc(SCC(=O)OCC(=O)Nc2ccccc2)c2c(C)c(C)sc2n1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is AIELZRJYIQLWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-11-12(2)27-19-17(11)18(20-13(3)21-19)26-10-16(24)25-9-15(23)22-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,22,23).
What are the key properties of (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 401.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7743088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).