3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O2S2 — CID 2081075

IUPAC3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C16H16N2O2S2/c1-20-9-5-8-18-15(19)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21/h2-4,6-7,10H,5,8-9H2,1H3,(H,17,21)
InChIKeyKCMDJLNVESVWTJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.82
Rot. Bonds5

About 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2081075) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2081075
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C16H16N2O2S2/c1-20-9-5-8-18-15(19)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21/h2-4,6-7,10H,5,8-9H2,1H3,(H,17,21)
InChIKeyKCMDJLNVESVWTJ-UHFFFAOYSA-N
XLogP3.82
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2081075) is 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COCCCn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KCMDJLNVESVWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-20-9-5-8-18-15(19)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21/h2-4,6-7,10H,5,8-9H2,1H3,(H,17,21).
What are the key properties of 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).