4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile

C19H18FN3OS2 — CID 8672142

IUPAC4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
SMILESCCn1c(SCCCC#N)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C19H18FN3OS2/c1-3-23-18(24)16-15(13-6-8-14(20)9-7-13)12(2)26-17(16)22-19(23)25-11-5-4-10-21/h6-9H,3-5,11H2,1-2H3
InChIKeyURBLWHFESAGXQD-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.99
Rot. Bonds6

About 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile

4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile (PubChem CID 8672142) has the molecular formula C19H18FN3OS2 and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
PubChem CID8672142
Molecular FormulaC19H18FN3OS2
Molecular Weight387.51 g/mol
Exact Mass387.09
IUPAC Name4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
SMILESCCn1c(SCCCC#N)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C19H18FN3OS2/c1-3-23-18(24)16-15(13-6-8-14(20)9-7-13)12(2)26-17(16)22-19(23)25-11-5-4-10-21/h6-9H,3-5,11H2,1-2H3
InChIKeyURBLWHFESAGXQD-UHFFFAOYSA-N
XLogP4.99
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38855408
3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39158757
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
CID 2460452
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile
CID 52684096
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 16542420
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576575
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899460

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile (CID 8672142) is 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile is CCn1c(SCCCC#N)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
The InChIKey is URBLWHFESAGXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS2/c1-3-23-18(24)16-15(13-6-8-14(20)9-7-13)12(2)26-17(16)22-19(23)25-11-5-4-10-21/h6-9H,3-5,11H2,1-2H3.
What are the key properties of 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile has a molecular weight of 387.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 8672142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).