[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C20H21N3O3S2 — CID 7212288

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CSc2ncnc3sc(C)c(C)c23)c1
InChIInChI=1S/C20H21N3O3S2/c1-11-6-5-7-15(8-11)23-18(25)13(3)26-16(24)9-27-19-17-12(2)14(4)28-20(17)22-10-21-19/h5-8,10,13H,9H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyHRHKYHPVOCUSCU-ZDUSSCGKSA-N
MW415.54 g/mol
LogP4.28
Rot. Bonds6

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7212288) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7212288
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CSc2ncnc3sc(C)c(C)c23)c1
InChIInChI=1S/C20H21N3O3S2/c1-11-6-5-7-15(8-11)23-18(25)13(3)26-16(24)9-27-19-17-12(2)14(4)28-20(17)22-10-21-19/h5-8,10,13H,9H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyHRHKYHPVOCUSCU-ZDUSSCGKSA-N
XLogP4.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212273
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 24686582
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41152724
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 166191465
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2536623
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 1412618
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2707837

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7212288) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1cccc(NC(=O)[C@H](C)OC(=O)CSc2ncnc3sc(C)c(C)c23)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is HRHKYHPVOCUSCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-11-6-5-7-15(8-11)23-18(25)13(3)26-16(24)9-27-19-17-12(2)14(4)28-20(17)22-10-21-19/h5-8,10,13H,9H2,1-4H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 415.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7212288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).