3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C17H15N3O4S3 — CID 35206896

IUPAC3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2ccsc2c1=O
InChIInChI=1S/C17H15N3O4S3/c1-2-19-16(22)14-12(7-9-25-14)18-17(19)26-10-8-20-15(21)11-5-3-4-6-13(11)27(20,23)24/h3-7,9H,2,8,10H2,1H3
InChIKeyIGLNIDFQIRURFA-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.41
Rot. Bonds5

About 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 35206896) has the molecular formula C17H15N3O4S3 and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID35206896
Molecular FormulaC17H15N3O4S3
Molecular Weight421.53 g/mol
Exact Mass421.02
IUPAC Name3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2ccsc2c1=O
InChIInChI=1S/C17H15N3O4S3/c1-2-19-16(22)14-12(7-9-25-14)18-17(19)26-10-8-20-15(21)11-5-3-4-6-13(11)27(20,23)24/h3-7,9H,2,8,10H2,1H3
InChIKeyIGLNIDFQIRURFA-UHFFFAOYSA-N
XLogP2.41
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 35206896) is 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2ccsc2c1=O.
What is the InChIKey of 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IGLNIDFQIRURFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S3/c1-2-19-16(22)14-12(7-9-25-14)18-17(19)26-10-8-20-15(21)11-5-3-4-6-13(11)27(20,23)24/h3-7,9H,2,8,10H2,1H3.
What are the key properties of 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 421.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 35206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).