2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

C16H16N2O2S2 — CID 110877011

IUPAC2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCCO)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C16H16N2O2S2/c1-18-15(20)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21-9-5-8-19/h2-4,6-7,10,19H,5,8-9H2,1H3
InChIKeyRZBZZYXODPPURE-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.14
Rot. Bonds5

About 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110877011) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID110877011
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCCO)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C16H16N2O2S2/c1-18-15(20)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21-9-5-8-19/h2-4,6-7,10,19H,5,8-9H2,1H3
InChIKeyRZBZZYXODPPURE-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.14
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-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190215
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 35772636
N-methyl-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 29384962
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 36982119
N-(furan-2-ylmethyl)-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2567762
3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 42892449
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184
3-amino-2-methylsulfanyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 848952
3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 27241406
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7886144
2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 44590763

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 110877011) is 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCCCO)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RZBZZYXODPPURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-18-15(20)12-10-13(11-6-3-2-4-7-11)22-14(12)17-16(18)21-9-5-8-19/h2-4,6-7,10,19H,5,8-9H2,1H3.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110877011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).