2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

C18H22N4O4S — CID 155161754

IUPAC2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
SMILESCc1cnc(N[C@@H](C)CO)nc1-c1cc2c(s1)CCN(C(C)C(=O)O)C2=O
InChIInChI=1S/C18H22N4O4S/c1-9-7-19-18(20-10(2)8-23)21-15(9)14-6-12-13(27-14)4-5-22(16(12)24)11(3)17(25)26/h6-7,10-11,23H,4-5,8H2,1-3H3,(H,25,26)(H,19,20,21)/t10-,11?/m0/s1
InChIKeySOZIJJYCNWLPAU-VUWPPUDQSA-N
MW390.47 g/mol
LogP1.78
Rot. Bonds6

About 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (PubChem CID 155161754) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
PubChem CID155161754
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
SMILESCc1cnc(N[C@@H](C)CO)nc1-c1cc2c(s1)CCN(C(C)C(=O)O)C2=O
InChIInChI=1S/C18H22N4O4S/c1-9-7-19-18(20-10(2)8-23)21-15(9)14-6-12-13(27-14)4-5-22(16(12)24)11(3)17(25)26/h6-7,10-11,23H,4-5,8H2,1-3H3,(H,25,26)(H,19,20,21)/t10-,11?/m0/s1
InChIKeySOZIJJYCNWLPAU-VUWPPUDQSA-N
XLogP1.78
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (CID 155161754) is 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is Cc1cnc(N[C@@H](C)CO)nc1-c1cc2c(s1)CCN(C(C)C(=O)O)C2=O.
What is the InChIKey of 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
The InChIKey is SOZIJJYCNWLPAU-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-9-7-19-18(20-10(2)8-23)21-15(9)14-6-12-13(27-14)4-5-22(16(12)24)11(3)17(25)26/h6-7,10-11,23H,4-5,8H2,1-3H3,(H,25,26)(H,19,20,21)/t10-,11?/m0/s1.
What are the key properties of 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid has a molecular weight of 390.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 155161754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).