2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

C14H20N2O2S2 — CID 51141059

IUPAC2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCO)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C14H20N2O2S2/c1-8(2)16-13(18)11-9(3)10(4)20-12(11)15-14(16)19-7-5-6-17/h8,17H,5-7H2,1-4H3
InChIKeyHRZYYWHREIUBQJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.13
Rot. Bonds5

About 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 51141059) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID51141059
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCO)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C14H20N2O2S2/c1-8(2)16-13(18)11-9(3)10(4)20-12(11)15-14(16)19-7-5-6-17/h8,17H,5-7H2,1-4H3
InChIKeyHRZYYWHREIUBQJ-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 134021394
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 71873101
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-ethylamino]-N-ethylacetamide
CID 8807480
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484
(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 8807473
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 4791379
(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 8726713
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (CID 51141059) is 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCO)n(C(C)C)c(=O)c2c1C.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HRZYYWHREIUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-8(2)16-13(18)11-9(3)10(4)20-12(11)15-14(16)19-7-5-6-17/h8,17H,5-7H2,1-4H3.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 312.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51141059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).