3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile

C19H19N3O2S2 — CID 52684096

IUPAC3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile
SMILESCCn1c(SCCOc2cccc(C#N)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H19N3O2S2/c1-4-22-18(23)16-12(2)13(3)26-17(16)21-19(22)25-9-8-24-15-7-5-6-14(10-15)11-20/h5-7,10H,4,8-9H2,1-3H3
InChIKeyRUGBDKYBTIZNOP-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile

3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile (PubChem CID 52684096) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile
PubChem CID52684096
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile
SMILESCCn1c(SCCOc2cccc(C#N)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H19N3O2S2/c1-4-22-18(23)16-12(2)13(3)26-17(16)21-19(22)25-9-8-24-15-7-5-6-14(10-15)11-20/h5-7,10H,4,8-9H2,1-3H3
InChIKeyRUGBDKYBTIZNOP-UHFFFAOYSA-N
XLogP4.14
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7359966
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 895016
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3262352
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
3-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethoxy]benzonitrile
CID 60514861
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
CID 60515102
3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile
CID 60514327

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile?
The IUPAC name of 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile (CID 52684096) is 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile is CCn1c(SCCOc2cccc(C#N)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile?
The InChIKey is RUGBDKYBTIZNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-4-22-18(23)16-12(2)13(3)26-17(16)21-19(22)25-9-8-24-15-7-5-6-14(10-15)11-20/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile?
3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile has a molecular weight of 385.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 52684096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).