3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole

C18H15N5O3S2 — CID 55772013

IUPAC3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H15N5O3S2/c1-9-10(2)28-18-15(9)17(19-11(3)20-18)27-8-14-21-16(22-26-14)12-4-6-13(7-5-12)23(24)25/h4-7H,8H2,1-3H3
InChIKeyRRCREBJGGSEAFL-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.87
Rot. Bonds5

About 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 55772013) has the molecular formula C18H15N5O3S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID55772013
Molecular FormulaC18H15N5O3S2
Molecular Weight413.48 g/mol
Exact Mass413.06
IUPAC Name3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H15N5O3S2/c1-9-10(2)28-18-15(9)17(19-11(3)20-18)27-8-14-21-16(22-26-14)12-4-6-13(7-5-12)23(24)25/h4-7H,8H2,1-3H3
InChIKeyRRCREBJGGSEAFL-UHFFFAOYSA-N
XLogP4.87
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.87
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'}

Analyze 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8952313
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37058747
3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 27355182
5-phenyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
CID 2563242
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-ethyl-5,6-dimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37059540
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55733096
4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 17467447

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 55772013) is 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1nc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c2c(C)c(C)sc2n1.
What is the InChIKey of 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is RRCREBJGGSEAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S2/c1-9-10(2)28-18-15(9)17(19-11(3)20-18)27-8-14-21-16(22-26-14)12-4-6-13(7-5-12)23(24)25/h4-7H,8H2,1-3H3.
What are the key properties of 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 413.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55772013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).