2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole

C19H15N5O3S2 — CID 3137191

IUPAC2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(CSc2ncnc3sc4c(c23)CCCC4)o1
InChIInChI=1S/C19H15N5O3S2/c25-24(26)13-7-3-1-5-11(13)17-23-22-15(27-17)9-28-18-16-12-6-2-4-8-14(12)29-19(16)21-10-20-18/h1,3,5,7,10H,2,4,6,8-9H2
InChIKeyISDIAGXAAKEAEE-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.82
Rot. Bonds5

About 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole

2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 3137191) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID3137191
Molecular FormulaC19H15N5O3S2
Molecular Weight425.50 g/mol
Exact Mass425.06
IUPAC Name2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(CSc2ncnc3sc4c(c23)CCCC4)o1
InChIInChI=1S/C19H15N5O3S2/c25-24(26)13-7-3-1-5-11(13)17-23-22-15(27-17)9-28-18-16-12-6-2-4-8-14(12)29-19(16)21-10-20-18/h1,3,5,7,10H,2,4,6,8-9H2
InChIKeyISDIAGXAAKEAEE-UHFFFAOYSA-N
XLogP4.82
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 3137191) is 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nnc(CSc2ncnc3sc4c(c23)CCCC4)o1.
What is the InChIKey of 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is ISDIAGXAAKEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c25-24(26)13-7-3-1-5-11(13)17-23-22-15(27-17)9-28-18-16-12-6-2-4-8-14(12)29-19(16)21-10-20-18/h1,3,5,7,10H,2,4,6,8-9H2.
What are the key properties of 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 425.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3137191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).