3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C14H18N2O2S2 — CID 2431987

IUPAC3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C14H18N2O2S2/c1-18-8-4-7-16-13(17)11-9-5-2-3-6-10(9)20-12(11)15-14(16)19/h2-8H2,1H3,(H,15,19)
InChIKeyXCYLWUWLERJBHD-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.04
Rot. Bonds4

About 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2431987) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2431987
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C14H18N2O2S2/c1-18-8-4-7-16-13(17)11-9-5-2-3-6-10(9)20-12(11)15-14(16)19/h2-8H2,1H3,(H,15,19)
InChIKeyXCYLWUWLERJBHD-UHFFFAOYSA-N
XLogP3.04
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[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 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2431987) is 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XCYLWUWLERJBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-18-8-4-7-16-13(17)11-9-5-2-3-6-10(9)20-12(11)15-14(16)19/h2-8H2,1H3,(H,15,19).
What are the key properties of 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 310.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2431987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).