5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H19N3O2S3 — CID 1281388

IUPAC5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C21H19N3O2S3/c1-4-9-24-20(25)18-17(14-5-7-16(26-3)8-6-14)12-28-19(18)23-21(24)29-11-15-10-27-13(2)22-15/h4-8,10,12H,1,9,11H2,2-3H3
InChIKeyHXXXOGGOOKOBDH-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.38
Rot. Bonds7

About 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1281388) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1281388
Molecular FormulaC21H19N3O2S3
Molecular Weight441.60 g/mol
Exact Mass441.06
IUPAC Name5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C21H19N3O2S3/c1-4-9-24-20(25)18-17(14-5-7-16(26-3)8-6-14)12-28-19(18)23-21(24)29-11-15-10-27-13(2)22-15/h4-8,10,12H,1,9,11H2,2-3H3
InChIKeyHXXXOGGOOKOBDH-UHFFFAOYSA-N
XLogP5.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1281388) is 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(OC)cc3)c2c1=O.
What is the InChIKey of 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HXXXOGGOOKOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S3/c1-4-9-24-20(25)18-17(14-5-7-16(26-3)8-6-14)12-28-19(18)23-21(24)29-11-15-10-27-13(2)22-15/h4-8,10,12H,1,9,11H2,2-3H3.
What are the key properties of 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 441.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1281388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).