(2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid

C15H19N3O4S2 — CID 28840353

IUPAC(2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOC(=O)c1sc2ncnc(N[C@@H](CCSC)C(=O)O)c2c1C
InChIInChI=1S/C15H19N3O4S2/c1-4-22-15(21)11-8(2)10-12(16-7-17-13(10)24-11)18-9(14(19)20)5-6-23-3/h7,9H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/t9-/m0/s1
InChIKeyQKNJWHSSWGKJKM-VIFPVBQESA-N
MW369.47 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 28840353) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID28840353
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name(2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOC(=O)c1sc2ncnc(N[C@@H](CCSC)C(=O)O)c2c1C
InChIInChI=1S/C15H19N3O4S2/c1-4-22-15(21)11-8(2)10-12(16-7-17-13(10)24-11)18-9(14(19)20)5-6-23-3/h7,9H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/t9-/m0/s1
InChIKeyQKNJWHSSWGKJKM-VIFPVBQESA-N
XLogP2.79
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid (CID 28840353) is (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid is CCOC(=O)c1sc2ncnc(N[C@@H](CCSC)C(=O)O)c2c1C.
What is the InChIKey of (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QKNJWHSSWGKJKM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-4-22-15(21)11-8(2)10-12(16-7-17-13(10)24-11)18-9(14(19)20)5-6-23-3/h7,9H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 369.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 28840353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).