(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid

C16H23N3O2S2 — CID 30254002

IUPAC(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCCc1cc2c(N[C@H](CCSC)C(=O)O)nc(C(C)C)nc2s1
InChIInChI=1S/C16H23N3O2S2/c1-5-10-8-11-14(17-12(16(20)21)6-7-22-4)18-13(9(2)3)19-15(11)23-10/h8-9,12H,5-7H2,1-4H3,(H,20,21)(H,17,18,19)/t12-/m1/s1
InChIKeyUOLMHCPXBOGLCF-GFCCVEGCSA-N
MW353.51 g/mol
LogP4.00
Rot. Bonds8

About (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 30254002) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID30254002
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCCc1cc2c(N[C@H](CCSC)C(=O)O)nc(C(C)C)nc2s1
InChIInChI=1S/C16H23N3O2S2/c1-5-10-8-11-14(17-12(16(20)21)6-7-22-4)18-13(9(2)3)19-15(11)23-10/h8-9,12H,5-7H2,1-4H3,(H,20,21)(H,17,18,19)/t12-/m1/s1
InChIKeyUOLMHCPXBOGLCF-GFCCVEGCSA-N
XLogP4.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 30254006
4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 16610321
2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 56699224
4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
CID 82066413
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 6487537
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoate
CID 6957456
2-[(6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 91965573
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 81078329
methyl 2-[(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 103326674
(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 129497577
4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 110431200
2-butan-2-yl-6-ethyl-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 63719456

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid (CID 30254002) is (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid is CCc1cc2c(N[C@H](CCSC)C(=O)O)nc(C(C)C)nc2s1.
What is the InChIKey of (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UOLMHCPXBOGLCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-5-10-8-11-14(17-12(16(20)21)6-7-22-4)18-13(9(2)3)19-15(11)23-10/h8-9,12H,5-7H2,1-4H3,(H,20,21)(H,17,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 353.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 30254002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).