5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C16H20N6OS2 — CID 8574912

IUPAC5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nnnn2CCC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H20N6OS2/c1-5-7-21-15(23)13-10(3)11(4)25-14(13)17-16(21)24-9-12-18-19-20-22(12)8-6-2/h5H,1,6-9H2,2-4H3
InChIKeyNWIFBDIEALSJOD-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.95
Rot. Bonds7

About 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 8574912) has the molecular formula C16H20N6OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID8574912
Molecular FormulaC16H20N6OS2
Molecular Weight376.51 g/mol
Exact Mass376.11
IUPAC Name5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nnnn2CCC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H20N6OS2/c1-5-7-21-15(23)13-10(3)11(4)25-14(13)17-16(21)24-9-12-18-19-20-22(12)8-6-2/h5H,1,6-9H2,2-4H3
InChIKeyNWIFBDIEALSJOD-UHFFFAOYSA-N
XLogP2.95
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 8574912) is 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nnnn2CCC)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NWIFBDIEALSJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS2/c1-5-7-21-15(23)13-10(3)11(4)25-14(13)17-16(21)24-9-12-18-19-20-22(12)8-6-2/h5H,1,6-9H2,2-4H3.
What are the key properties of 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8574912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).