2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid

C13H16N4O3S — CID 74232473

IUPAC2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)CN1CCN(c2ncnc3ccsc23)CC(O)C1
InChIInChI=1S/C13H16N4O3S/c18-9-5-16(7-11(19)20)2-3-17(6-9)13-12-10(1-4-21-12)14-8-15-13/h1,4,8-9,18H,2-3,5-7H2,(H,19,20)
InChIKeyIEHLVHNRIPLOPI-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.26
Rot. Bonds3

About 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid

2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid (PubChem CID 74232473) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid
PubChem CID74232473
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)CN1CCN(c2ncnc3ccsc23)CC(O)C1
InChIInChI=1S/C13H16N4O3S/c18-9-5-16(7-11(19)20)2-3-17(6-9)13-12-10(1-4-21-12)14-8-15-13/h1,4,8-9,18H,2-3,5-7H2,(H,19,20)
InChIKeyIEHLVHNRIPLOPI-UHFFFAOYSA-N
XLogP0.26
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid with MolForge

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Related Compounds

1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
CID 97129327
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 63392635
2-(4-aminopiperidin-1-yl)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 75496003
N-[(2R)-butan-2-yl]-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 36731447
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
6-chloro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)pyridazine-4-carboxamide
CID 133340858
3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63147377
2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
CID 110873231
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-amine;dihydrochloride
CID 146077996

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid (CID 74232473) is 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid is O=C(O)CN1CCN(c2ncnc3ccsc23)CC(O)C1.
What is the InChIKey of 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is IEHLVHNRIPLOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c18-9-5-16(7-11(19)20)2-3-17(6-9)13-12-10(1-4-21-12)14-8-15-13/h1,4,8-9,18H,2-3,5-7H2,(H,19,20).
What are the key properties of 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid?
2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 308.36 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 74232473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).