2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C16H20N2O3S2 — CID 7885921

IUPAC2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC[C@@H]2CCOCO2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H20N2O3S2/c1-4-6-18-15(19)13-10(2)11(3)23-14(13)17-16(18)22-8-12-5-7-20-9-21-12/h4,12H,1,5-9H2,2-3H3/t12-/m0/s1
InChIKeyMPHPPSFYQWLOOW-LBPRGKRZSA-N
MW352.48 g/mol
LogP3.12
Rot. Bonds5

About 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7885921) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID7885921
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC[C@@H]2CCOCO2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H20N2O3S2/c1-4-6-18-15(19)13-10(2)11(3)23-14(13)17-16(18)22-8-12-5-7-20-9-21-12/h4,12H,1,5-9H2,2-3H3/t12-/m0/s1
InChIKeyMPHPPSFYQWLOOW-LBPRGKRZSA-N
XLogP3.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 784108
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2564727
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
5,6-dimethyl-3-(2-methylpropyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2659775
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
N-(cyclopropylcarbamoyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7885859
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514
2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78763312
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
2-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 97067184
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691774

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 7885921) is 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SC[C@@H]2CCOCO2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MPHPPSFYQWLOOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-4-6-18-15(19)13-10(2)11(3)23-14(13)17-16(18)22-8-12-5-7-20-9-21-12/h4,12H,1,5-9H2,2-3H3/t12-/m0/s1.
What are the key properties of 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7885921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).