6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C18H18N2O2S2 — CID 27519494

IUPAC6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H18N2O2S2/c21-17-15-10-14(9-12-5-2-1-3-6-12)24-16(15)19-18(23)20(17)11-13-7-4-8-22-13/h1-3,5-6,10,13H,4,7-9,11H2,(H,19,23)/t13-/m0/s1
InChIKeyRADXAZXKWVJKDT-ZDUSSCGKSA-N
MW358.49 g/mol
LogP3.89
Rot. Bonds4

About 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 27519494) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID27519494
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H18N2O2S2/c21-17-15-10-14(9-12-5-2-1-3-6-12)24-16(15)19-18(23)20(17)11-13-7-4-8-22-13/h1-3,5-6,10,13H,4,7-9,11H2,(H,19,23)/t13-/m0/s1
InChIKeyRADXAZXKWVJKDT-ZDUSSCGKSA-N
XLogP3.89
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 27519494) is 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1C[C@@H]1CCCO1.
What is the InChIKey of 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RADXAZXKWVJKDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-17-15-10-14(9-12-5-2-1-3-6-12)24-16(15)19-18(23)20(17)11-13-7-4-8-22-13/h1-3,5-6,10,13H,4,7-9,11H2,(H,19,23)/t13-/m0/s1.
What are the key properties of 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27519494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).