2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one

C14H12N2OS3 — CID 62844380

IUPAC2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1C1CCCc2sccc21
InChIInChI=1S/C14H12N2OS3/c17-13-12-9(5-7-20-12)15-14(18)16(13)10-2-1-3-11-8(10)4-6-19-11/h4-7,10H,1-3H2,(H,15,18)
InChIKeyLHACBXMCLUVDEG-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.11
Rot. Bonds1

About 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one

2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 62844380) has the molecular formula C14H12N2OS3 and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID62844380
Molecular FormulaC14H12N2OS3
Molecular Weight320.46 g/mol
Exact Mass320.01
IUPAC Name2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1C1CCCc2sccc21
InChIInChI=1S/C14H12N2OS3/c17-13-12-9(5-7-20-12)15-14(18)16(13)10-2-1-3-11-8(10)4-6-19-11/h4-7,10H,1-3H2,(H,15,18)
InChIKeyLHACBXMCLUVDEG-UHFFFAOYSA-N
XLogP4.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.11
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 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one (CID 62844380) is 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1C1CCCc2sccc21.
What is the InChIKey of 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LHACBXMCLUVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS3/c17-13-12-9(5-7-20-12)15-14(18)16(13)10-2-1-3-11-8(10)4-6-19-11/h4-7,10H,1-3H2,(H,15,18).
What are the key properties of 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one?
2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 320.46 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 62844380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).