2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C14H19N3OS — CID 135813392

IUPAC2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCCCCC2)nc2ccsc12
InChIInChI=1S/C14H19N3OS/c18-14-13-11(6-9-19-13)15-12(16-14)10-17-7-4-2-1-3-5-8-17/h6,9H,1-5,7-8,10H2,(H,15,16,18)
InChIKeyXCODOEHBXXFEEN-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.75
Rot. Bonds2

About 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135813392) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135813392
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCCCCC2)nc2ccsc12
InChIInChI=1S/C14H19N3OS/c18-14-13-11(6-9-19-13)15-12(16-14)10-17-7-4-2-1-3-5-8-17/h6,9H,1-5,7-8,10H2,(H,15,16,18)
InChIKeyXCODOEHBXXFEEN-UHFFFAOYSA-N
XLogP2.75
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(chloromethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135416191
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 155516399
2-(Cyclopentylamino)-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118719988
2-(Cyclohexylamino)-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118719989
3-Ethyl-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
CID 118729736
2-(Cyclobutylamino)-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118729740
2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 155538877
2-((methylamino)methyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 135600413
3-ethyl-2-(propylsulfanyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 3484012
3-Methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
CID 118719987
3-Ethyl-2-(ethylamino)thieno[3,2-d]pyrimidin-4-one
CID 118729734
3-Ethyl-2-(propylamino)thieno[3,2-d]pyrimidin-4-one
CID 118729735

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135813392) is 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCCCCC2)nc2ccsc12.
What is the InChIKey of 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XCODOEHBXXFEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c18-14-13-11(6-9-19-13)15-12(16-14)10-17-7-4-2-1-3-5-8-17/h6,9H,1-5,7-8,10H2,(H,15,16,18).
What are the key properties of 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 277.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135813392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).