N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide

C18H13ClIN3OS — CID 3711750

IUPACN-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccccc1I
InChIInChI=1S/C18H13ClIN3OS/c19-11-5-7-12(8-6-11)23-17(14-9-25-10-16(14)22-23)21-18(24)13-3-1-2-4-15(13)20/h1-8H,9-10H2,(H,21,24)
InChIKeyJAVIMLCJABQGFT-UHFFFAOYSA-N
MW481.75 g/mol
LogP5.13
Rot. Bonds3

About N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide

N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide (PubChem CID 3711750) has the molecular formula C18H13ClIN3OS and a molecular weight of 481.75 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
PubChem CID3711750
Molecular FormulaC18H13ClIN3OS
Molecular Weight481.75 g/mol
Exact Mass480.95
IUPAC NameN-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccccc1I
InChIInChI=1S/C18H13ClIN3OS/c19-11-5-7-12(8-6-11)23-17(14-9-25-10-16(14)22-23)21-18(24)13-3-1-2-4-15(13)20/h1-8H,9-10H2,(H,21,24)
InChIKeyJAVIMLCJABQGFT-UHFFFAOYSA-N
XLogP5.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.75
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide (CID 3711750) is N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide is O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccccc1I.
What is the InChIKey of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
The InChIKey is JAVIMLCJABQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClIN3OS/c19-11-5-7-12(8-6-11)23-17(14-9-25-10-16(14)22-23)21-18(24)13-3-1-2-4-15(13)20/h1-8H,9-10H2,(H,21,24).
What are the key properties of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide has a molecular weight of 481.75 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide is sourced from PubChem (CID 3711750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).