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

C20H16FN3OS3 — CID 1278672

IUPAC5-(4-fluorophenyl)-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(F)cc3)c2c1=O
InChIInChI=1S/C20H16FN3OS3/c1-3-8-24-19(25)17-16(13-4-6-14(21)7-5-13)11-27-18(17)23-20(24)28-10-15-9-26-12(2)22-15/h3-7,9,11H,1,8,10H2,2H3
InChIKeyMNBXINIBNOMQQR-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.51
Rot. Bonds6

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

5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1278672) has the molecular formula C20H16FN3OS3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1278672
Molecular FormulaC20H16FN3OS3
Molecular Weight429.57 g/mol
Exact Mass429.04
IUPAC Name5-(4-fluorophenyl)-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(F)cc3)c2c1=O
InChIInChI=1S/C20H16FN3OS3/c1-3-8-24-19(25)17-16(13-4-6-14(21)7-5-13)11-27-18(17)23-20(24)28-10-15-9-26-12(2)22-15/h3-7,9,11H,1,8,10H2,2H3
InChIKeyMNBXINIBNOMQQR-UHFFFAOYSA-N
XLogP5.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.51
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

3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 983914
2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 983916
2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2084568
3-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
CID 2104885
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
7-Methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3846110
2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4881247
3-Allyl-2-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]-2-oxoethyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
CID 1554266
2-[(Dimethylamino)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-one
CID 2086939
2-[2-[1-(2,5-Difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2241411
2-[2-(Dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2460453
2-[2-[1-(3-Methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2562738

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-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-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1278672) is 5-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc3)c2c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MNBXINIBNOMQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS3/c1-3-8-24-19(25)17-16(13-4-6-14(21)7-5-13)11-27-18(17)23-20(24)28-10-15-9-26-12(2)22-15/h3-7,9,11H,1,8,10H2,2H3.
What are the key properties of 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 429.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1278672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).