3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

C18H19N3O2S — CID 91965550

IUPAC3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCc1cc2c(NC(C(=O)O)C(C)C)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C18H19N3O2S/c1-10(2)14(18(22)23)19-16-13-9-11(3)24-17(13)21-15(20-16)12-7-5-4-6-8-12/h4-10,14H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyYDVZVDDQLBKYCC-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.19
Rot. Bonds5

About 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 91965550) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID91965550
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCc1cc2c(NC(C(=O)O)C(C)C)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C18H19N3O2S/c1-10(2)14(18(22)23)19-16-13-9-11(3)24-17(13)21-15(20-16)12-7-5-4-6-8-12/h4-10,14H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyYDVZVDDQLBKYCC-UHFFFAOYSA-N
XLogP4.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (CID 91965550) is 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is Cc1cc2c(NC(C(=O)O)C(C)C)nc(-c3ccccc3)nc2s1.
What is the InChIKey of 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is YDVZVDDQLBKYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10(2)14(18(22)23)19-16-13-9-11(3)24-17(13)21-15(20-16)12-7-5-4-6-8-12/h4-10,14H,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 341.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 91965550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).