2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H12N4OS2 — CID 135882355

IUPAC2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nccn2C2CC2)nc2ccsc12
InChIInChI=1S/C13H12N4OS2/c18-12-11-9(3-6-19-11)15-10(16-12)7-20-13-14-4-5-17(13)8-1-2-8/h3-6,8H,1-2,7H2,(H,15,16,18)
InChIKeyUTRAYZYUYQFSHA-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.81
Rot. Bonds4

About 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135882355) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135882355
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nccn2C2CC2)nc2ccsc12
InChIInChI=1S/C13H12N4OS2/c18-12-11-9(3-6-19-11)15-10(16-12)7-20-13-14-4-5-17(13)8-1-2-8/h3-6,8H,1-2,7H2,(H,15,16,18)
InChIKeyUTRAYZYUYQFSHA-UHFFFAOYSA-N
XLogP2.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135882355) is 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nccn2C2CC2)nc2ccsc12.
What is the InChIKey of 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UTRAYZYUYQFSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c18-12-11-9(3-6-19-11)15-10(16-12)7-20-13-14-4-5-17(13)8-1-2-8/h3-6,8H,1-2,7H2,(H,15,16,18).
What are the key properties of 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 304.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135882355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).