(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate

C20H23N3O4S — CID 135690605

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C20H23N3O4S/c24-16(27-10-15-22-14-1-2-28-17(14)18(25)23-15)9-21-19(26)20-6-11-3-12(7-20)5-13(4-11)8-20/h1-2,11-13H,3-10H2,(H,21,26)(H,22,23,25)
InChIKeyTXGWOCZGHMDEQA-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.36
Rot. Bonds5

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 135690605) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID135690605
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C20H23N3O4S/c24-16(27-10-15-22-14-1-2-28-17(14)18(25)23-15)9-21-19(26)20-6-11-3-12(7-20)5-13(4-11)8-20/h1-2,11-13H,3-10H2,(H,21,26)(H,22,23,25)
InChIKeyTXGWOCZGHMDEQA-UHFFFAOYSA-N
XLogP2.36
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate (CID 135690605) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is TXGWOCZGHMDEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-16(27-10-15-22-14-1-2-28-17(14)18(25)23-15)9-21-19(26)20-6-11-3-12(7-20)5-13(4-11)8-20/h1-2,11-13H,3-10H2,(H,21,26)(H,22,23,25).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 401.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 135690605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).