2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid

C19H19N3O3S2 — CID 3360520

IUPAC2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESCc1sc2ncnc(SCC(=O)NC(Cc3ccccc3)C(=O)O)c2c1C
InChIInChI=1S/C19H19N3O3S2/c1-11-12(2)27-18-16(11)17(20-10-21-18)26-9-15(23)22-14(19(24)25)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXZKHYMXWJYKUIT-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.21
Rot. Bonds7

About 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid

2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid (PubChem CID 3360520) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
PubChem CID3360520
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESCc1sc2ncnc(SCC(=O)NC(Cc3ccccc3)C(=O)O)c2c1C
InChIInChI=1S/C19H19N3O3S2/c1-11-12(2)27-18-16(11)17(20-10-21-18)26-9-15(23)22-14(19(24)25)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXZKHYMXWJYKUIT-UHFFFAOYSA-N
XLogP3.21
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2707837
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-[(1R)-1-phenylethyl]acetamide
CID 2377719
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680672
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
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
N-[1-(2-bromophenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 55320214
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
CID 4714209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid (CID 3360520) is 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid is Cc1sc2ncnc(SCC(=O)NC(Cc3ccccc3)C(=O)O)c2c1C.
What is the InChIKey of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The InChIKey is XZKHYMXWJYKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-11-12(2)27-18-16(11)17(20-10-21-18)26-9-15(23)22-14(19(24)25)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3360520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).