[4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane

C12H9ClIN2PS — CID 156845568

IUPAC[4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane
SMILESCc1cc2c(-c3cnn(PI)c3)ccc(Cl)c2s1
InChIInChI=1S/C12H9ClIN2PS/c1-7-4-10-9(2-3-11(13)12(10)18-7)8-5-15-16(6-8)17-14/h2-6,17H,1H3
InChIKeyFJHMDGMFUBLHHV-UHFFFAOYSA-N
MW406.62 g/mol
LogP5.52
Rot. Bonds2

About [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane

[4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane (PubChem CID 156845568) has the molecular formula C12H9ClIN2PS and a molecular weight of 406.62 g/mol. Its IUPAC name is [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane.

Molecular Properties

Compound Name[4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane
PubChem CID156845568
Molecular FormulaC12H9ClIN2PS
Molecular Weight406.62 g/mol
Exact Mass405.90
IUPAC Name[4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane
SMILESCc1cc2c(-c3cnn(PI)c3)ccc(Cl)c2s1
InChIInChI=1S/C12H9ClIN2PS/c1-7-4-10-9(2-3-11(13)12(10)18-7)8-5-15-16(6-8)17-14/h2-6,17H,1H3
InChIKeyFJHMDGMFUBLHHV-UHFFFAOYSA-N
XLogP5.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane?
The IUPAC name of [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane (CID 156845568) is [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane.
What is the SMILES notation for [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane?
The canonical SMILES for [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane is Cc1cc2c(-c3cnn(PI)c3)ccc(Cl)c2s1.
What is the InChIKey of [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane?
The InChIKey is FJHMDGMFUBLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN2PS/c1-7-4-10-9(2-3-11(13)12(10)18-7)8-5-15-16(6-8)17-14/h2-6,17H,1H3.
What are the key properties of [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane?
[4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane has a molecular weight of 406.62 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-2-methyl-1-benzothiophen-4-yl)pyrazol-1-yl]-iodophosphane is sourced from PubChem (CID 156845568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).