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

C16H14N2OS2 — CID 62317088

IUPAC2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1C1CCc2ccccc2C1
InChIInChI=1S/C16H14N2OS2/c19-15-13-7-8-21-14(13)17-16(20)18(15)12-6-5-10-3-1-2-4-11(10)9-12/h1-4,7-8,12H,5-6,9H2,(H,17,20)
InChIKeyBHIXECBKVORDLB-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.85
Rot. Bonds1

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

2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 62317088) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID62317088
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1C1CCc2ccccc2C1
InChIInChI=1S/C16H14N2OS2/c19-15-13-7-8-21-14(13)17-16(20)18(15)12-6-5-10-3-1-2-4-11(10)9-12/h1-4,7-8,12H,5-6,9H2,(H,17,20)
InChIKeyBHIXECBKVORDLB-UHFFFAOYSA-N
XLogP3.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one (CID 62317088) is 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1C1CCc2ccccc2C1.
What is the InChIKey of 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BHIXECBKVORDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c19-15-13-7-8-21-14(13)17-16(20)18(15)12-6-5-10-3-1-2-4-11(10)9-12/h1-4,7-8,12H,5-6,9H2,(H,17,20).
What are the key properties of 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one?
2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 314.44 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62317088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).