2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C17H15FN2O2S2 — CID 18123572

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccc(OC)c(F)c2)nc2ccsc2c1=O
InChIInChI=1S/C17H15FN2O2S2/c1-3-7-20-16(21)15-13(6-8-23-15)19-17(20)24-10-11-4-5-14(22-2)12(18)9-11/h3-6,8-9H,1,7,10H2,2H3
InChIKeyRLDYIZXMZJJKMV-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.08
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 18123572) has the molecular formula C17H15FN2O2S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID18123572
Molecular FormulaC17H15FN2O2S2
Molecular Weight362.45 g/mol
Exact Mass362.06
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccc(OC)c(F)c2)nc2ccsc2c1=O
InChIInChI=1S/C17H15FN2O2S2/c1-3-7-20-16(21)15-13(6-8-23-15)19-17(20)24-10-11-4-5-14(22-2)12(18)9-11/h3-6,8-9H,1,7,10H2,2H3
InChIKeyRLDYIZXMZJJKMV-UHFFFAOYSA-N
XLogP4.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46921486
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558940
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 17451831
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123583
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24622988
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 7868962
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one
CID 4565347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 18123572) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCc2ccc(OC)c(F)c2)nc2ccsc2c1=O.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is RLDYIZXMZJJKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S2/c1-3-7-20-16(21)15-13(6-8-23-15)19-17(20)24-10-11-4-5-14(22-2)12(18)9-11/h3-6,8-9H,1,7,10H2,2H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).