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

C15H12N2O2S2 — CID 62233377

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1CC1Cc2ccccc2O1
InChIInChI=1S/C15H12N2O2S2/c18-14-13-11(5-6-21-13)16-15(20)17(14)8-10-7-9-3-1-2-4-12(9)19-10/h1-6,10H,7-8H2,(H,16,20)
InChIKeyRHWLIADPLUIOEJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.12
Rot. Bonds2

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

3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 62233377) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID62233377
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1CC1Cc2ccccc2O1
InChIInChI=1S/C15H12N2O2S2/c18-14-13-11(5-6-21-13)16-15(20)17(14)8-10-7-9-3-1-2-4-12(9)19-10/h1-6,10H,7-8H2,(H,16,20)
InChIKeyRHWLIADPLUIOEJ-UHFFFAOYSA-N
XLogP3.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 54944463
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 55013547
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 3565595
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-one
CID 55052644
4-(2,3-dihydro-1-benzofuran-2-ylmethyl)morpholine-2,6-dione
CID 63777403
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3435276
N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4230092
8-(2,3-dihydro-1-benzofuran-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738570

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 62233377) is 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1CC1Cc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RHWLIADPLUIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c18-14-13-11(5-6-21-13)16-15(20)17(14)8-10-7-9-3-1-2-4-12(9)19-10/h1-6,10H,7-8H2,(H,16,20).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 316.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 62233377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).