N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine

C16H10ClN3S — CID 65452363

IUPACN-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine
SMILESClc1nnc(Nc2ccc3sccc3c2)c2ccccc12
InChIInChI=1S/C16H10ClN3S/c17-15-12-3-1-2-4-13(12)16(20-19-15)18-11-5-6-14-10(9-11)7-8-21-14/h1-9H,(H,18,20)
InChIKeyRPQOJVZNGOBCQJ-UHFFFAOYSA-N
MW311.80 g/mol
LogP5.24
Rot. Bonds2

About N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine

N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine (PubChem CID 65452363) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine
PubChem CID65452363
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC NameN-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine
SMILESClc1nnc(Nc2ccc3sccc3c2)c2ccccc12
InChIInChI=1S/C16H10ClN3S/c17-15-12-3-1-2-4-13(12)16(20-19-15)18-11-5-6-14-10(9-11)7-8-21-14/h1-9H,(H,18,20)
InChIKeyRPQOJVZNGOBCQJ-UHFFFAOYSA-N
XLogP5.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine?
The IUPAC name of N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine (CID 65452363) is N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine is Clc1nnc(Nc2ccc3sccc3c2)c2ccccc12.
What is the InChIKey of N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine?
The InChIKey is RPQOJVZNGOBCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-15-12-3-1-2-4-13(12)16(20-19-15)18-11-5-6-14-10(9-11)7-8-21-14/h1-9H,(H,18,20).
What are the key properties of N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine?
N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine has a molecular weight of 311.80 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-4-chlorophthalazin-1-amine is sourced from PubChem (CID 65452363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).