5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine

C14H11ClN2S — CID 86582781

IUPAC5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccc(Cl)cc2c1Nc1ccccc1
InChIInChI=1S/C14H11ClN2S/c15-9-6-7-12-11(8-9)13(14(16)18-12)17-10-4-2-1-3-5-10/h1-8,17H,16H2
InChIKeyNSMKMPYAQIAAQG-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.88
Rot. Bonds2

About 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine

5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine (PubChem CID 86582781) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine
PubChem CID86582781
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccc(Cl)cc2c1Nc1ccccc1
InChIInChI=1S/C14H11ClN2S/c15-9-6-7-12-11(8-9)13(14(16)18-12)17-10-4-2-1-3-5-10/h1-8,17H,16H2
InChIKeyNSMKMPYAQIAAQG-UHFFFAOYSA-N
XLogP4.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine?
The IUPAC name of 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine (CID 86582781) is 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine?
The canonical SMILES for 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine is Nc1sc2ccc(Cl)cc2c1Nc1ccccc1.
What is the InChIKey of 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine?
The InChIKey is NSMKMPYAQIAAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-9-6-7-12-11(8-9)13(14(16)18-12)17-10-4-2-1-3-5-10/h1-8,17H,16H2.
What are the key properties of 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine?
5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine has a molecular weight of 274.78 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N-phenyl-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86582781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).