2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C19H23N3OS2 — CID 8784587

IUPAC2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN4CCCCCCC4)[nH]c(=O)c23)s1
InChIInChI=1S/C19H23N3OS2/c1-13-7-8-15(25-13)14-12-24-19-17(14)18(23)20-16(21-19)11-22-9-5-3-2-4-6-10-22/h7-8,12H,2-6,9-11H2,1H3,(H,20,21,23)
InChIKeyQXTYATFCVQGMKO-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.79
Rot. Bonds3

About 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8784587) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8784587
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN4CCCCCCC4)[nH]c(=O)c23)s1
InChIInChI=1S/C19H23N3OS2/c1-13-7-8-15(25-13)14-12-24-19-17(14)18(23)20-16(21-19)11-22-9-5-3-2-4-6-10-22/h7-8,12H,2-6,9-11H2,1H3,(H,20,21,23)
InChIKeyQXTYATFCVQGMKO-UHFFFAOYSA-N
XLogP4.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
5-(5-methylthiophen-2-yl)-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784675
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24623048
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55535753

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 8784587) is 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CN4CCCCCCC4)[nH]c(=O)c23)s1.
What is the InChIKey of 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QXTYATFCVQGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-13-7-8-15(25-13)14-12-24-19-17(14)18(23)20-16(21-19)11-22-9-5-3-2-4-6-10-22/h7-8,12H,2-6,9-11H2,1H3,(H,20,21,23).
What are the key properties of 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 373.55 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8784587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).