(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H18ClN3O6S — CID 3273129

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc12
InChIInChI=1S/C23H18ClN3O6S/c1-13-18-8-20(34-22(18)26(25-13)9-14-4-2-3-5-19(14)24)23(28)32-11-16-7-17(27(29)30)6-15-10-31-12-33-21(15)16/h2-8H,9-12H2,1H3
InChIKeyPZATXFDATJYTPG-UHFFFAOYSA-N
MW499.93 g/mol
LogP5.24
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 3273129) has the molecular formula C23H18ClN3O6S and a molecular weight of 499.93 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID3273129
Molecular FormulaC23H18ClN3O6S
Molecular Weight499.93 g/mol
Exact Mass499.06
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc12
InChIInChI=1S/C23H18ClN3O6S/c1-13-18-8-20(34-22(18)26(25-13)9-14-4-2-3-5-19(14)24)23(28)32-11-16-7-17(27(29)30)6-15-10-31-12-33-21(15)16/h2-8H,9-12H2,1H3
InChIKeyPZATXFDATJYTPG-UHFFFAOYSA-N
XLogP5.24
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.93
LogP ≤ 55.24
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 (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 3273129) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc12.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is PZATXFDATJYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O6S/c1-13-18-8-20(34-22(18)26(25-13)9-14-4-2-3-5-19(14)24)23(28)32-11-16-7-17(27(29)30)6-15-10-31-12-33-21(15)16/h2-8H,9-12H2,1H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 499.93 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 3273129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).