N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine

C15H12ClN3S — CID 2824312

IUPACN-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine
SMILESCc1c(C=NNc2ccccn2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H12ClN3S/c1-10-12-8-11(16)5-6-13(12)20-14(10)9-18-19-15-4-2-3-7-17-15/h2-9H,1H3,(H,17,19)
InChIKeyTVEJPJVNKBMZQZ-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.70
Rot. Bonds3

About N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine

N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine (PubChem CID 2824312) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine
PubChem CID2824312
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC NameN-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine
SMILESCc1c(C=NNc2ccccn2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H12ClN3S/c1-10-12-8-11(16)5-6-13(12)20-14(10)9-18-19-15-4-2-3-7-17-15/h2-9H,1H3,(H,17,19)
InChIKeyTVEJPJVNKBMZQZ-UHFFFAOYSA-N
XLogP4.70
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine?
The IUPAC name of N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine (CID 2824312) is N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine.
What is the SMILES notation for N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine?
The canonical SMILES for N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine is Cc1c(C=NNc2ccccn2)sc2ccc(Cl)cc12.
What is the InChIKey of N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine?
The InChIKey is TVEJPJVNKBMZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-10-12-8-11(16)5-6-13(12)20-14(10)9-18-19-15-4-2-3-7-17-15/h2-9H,1H3,(H,17,19).
What are the key properties of N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine?
N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine has a molecular weight of 301.80 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methylideneamino]pyridin-2-amine is sourced from PubChem (CID 2824312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).