7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide

C25H33Cl2N3OS — CID 59450260

IUPAC7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCc3sc(Cl)cc3-4)C1C2
InChIInChI=1S/C25H33Cl2N3OS/c1-25(2)16-7-6-15(19(25)12-16)14-28-24(31)22-17-8-9-20-18(13-21(27)32-20)23(17)30(29-22)11-5-3-4-10-26/h13,15-16,19H,3-12,14H2,1-2H3,(H,28,31)
InChIKeyFWKYICDUWOZCBW-UHFFFAOYSA-N
MW494.53 g/mol
LogP6.57
Rot. Bonds8

About 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide

7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide (PubChem CID 59450260) has the molecular formula C25H33Cl2N3OS and a molecular weight of 494.53 g/mol. Its IUPAC name is 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide.

Molecular Properties

Compound Name7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
PubChem CID59450260
Molecular FormulaC25H33Cl2N3OS
Molecular Weight494.53 g/mol
Exact Mass493.17
IUPAC Name7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCc3sc(Cl)cc3-4)C1C2
InChIInChI=1S/C25H33Cl2N3OS/c1-25(2)16-7-6-15(19(25)12-16)14-28-24(31)22-17-8-9-20-18(13-21(27)32-20)23(17)30(29-22)11-5-3-4-10-26/h13,15-16,19H,3-12,14H2,1-2H3,(H,28,31)
InChIKeyFWKYICDUWOZCBW-UHFFFAOYSA-N
XLogP6.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide?
The IUPAC name of 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide (CID 59450260) is 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide.
What is the SMILES notation for 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide?
The canonical SMILES for 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCc3sc(Cl)cc3-4)C1C2.
What is the InChIKey of 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide?
The InChIKey is FWKYICDUWOZCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3OS/c1-25(2)16-7-6-15(19(25)12-16)14-28-24(31)22-17-8-9-20-18(13-21(27)32-20)23(17)30(29-22)11-5-3-4-10-26/h13,15-16,19H,3-12,14H2,1-2H3,(H,28,31).
What are the key properties of 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide?
7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide is sourced from PubChem (CID 59450260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).