4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile

C19H17N3O2S — CID 30762324

IUPAC4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C19H17N3O2S/c20-11-13-5-7-14(8-6-13)24-10-9-22-12-21-18-17(19(22)23)15-3-1-2-4-16(15)25-18/h5-8,12H,1-4,9-10H2
InChIKeyHJKVJQJVMBDUAB-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.29
Rot. Bonds4

About 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile

4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile (PubChem CID 30762324) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
PubChem CID30762324
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C19H17N3O2S/c20-11-13-5-7-14(8-6-13)24-10-9-22-12-21-18-17(19(22)23)15-3-1-2-4-16(15)25-18/h5-8,12H,1-4,9-10H2
InChIKeyHJKVJQJVMBDUAB-UHFFFAOYSA-N
XLogP3.29
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile (CID 30762324) is 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
The InChIKey is HJKVJQJVMBDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c20-11-13-5-7-14(8-6-13)24-10-9-22-12-21-18-17(19(22)23)15-3-1-2-4-16(15)25-18/h5-8,12H,1-4,9-10H2.
What are the key properties of 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 30762324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).