1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone

C13H11ClN2OS — CID 66148493

IUPAC1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone
SMILESNc1ncccc1C(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2OS/c14-9-3-1-4-10(7-9)18-8-12(17)11-5-2-6-16-13(11)15/h1-7H,8H2,(H2,15,16)
InChIKeyYULPHYPCHPMUDZ-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone

1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone (PubChem CID 66148493) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone
PubChem CID66148493
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone
SMILESNc1ncccc1C(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2OS/c14-9-3-1-4-10(7-9)18-8-12(17)11-5-2-6-16-13(11)15/h1-7H,8H2,(H2,15,16)
InChIKeyYULPHYPCHPMUDZ-UHFFFAOYSA-N
XLogP3.29
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone?
The IUPAC name of 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone (CID 66148493) is 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone?
The canonical SMILES for 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone is Nc1ncccc1C(=O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone?
The InChIKey is YULPHYPCHPMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-9-3-1-4-10(7-9)18-8-12(17)11-5-2-6-16-13(11)15/h1-7H,8H2,(H2,15,16).
What are the key properties of 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone?
1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone has a molecular weight of 278.76 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 66148493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).