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

C21H23N3O2S2 — CID 7359966

IUPAC3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCCOCCCn1c(SCc2cccc(C#N)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N3O2S2/c1-4-26-10-6-9-24-20(25)18-14(2)15(3)28-19(18)23-21(24)27-13-17-8-5-7-16(11-17)12-22/h5,7-8,11H,4,6,9-10,13H2,1-3H3
InChIKeyLGTCOSCGSALHAI-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.67
Rot. Bonds8

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

3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 7359966) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID7359966
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCCOCCCn1c(SCc2cccc(C#N)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N3O2S2/c1-4-26-10-6-9-24-20(25)18-14(2)15(3)28-19(18)23-21(24)27-13-17-8-5-7-16(11-17)12-22/h5,7-8,11H,4,6,9-10,13H2,1-3H3
InChIKeyLGTCOSCGSALHAI-UHFFFAOYSA-N
XLogP4.67
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.67
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

2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7359984
3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 895016
3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile
CID 52684096
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 7738973
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7168831
3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7359967
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 25489328

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 7359966) is 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile is CCOCCCn1c(SCc2cccc(C#N)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is LGTCOSCGSALHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-4-26-10-6-9-24-20(25)18-14(2)15(3)28-19(18)23-21(24)27-13-17-8-5-7-16(11-17)12-22/h5,7-8,11H,4,6,9-10,13H2,1-3H3.
What are the key properties of 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 413.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7359966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).