4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride

C16H16Cl2N2OS — CID 2900517

IUPAC4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2OS.ClH/c17-11-7-8-15-13(10-11)19(16(20)6-3-9-18)12-4-1-2-5-14(12)21-15;/h1-2,4-5,7-8,10H,3,6,9,18H2;1H
InChIKeyIDWSDAKMRKFHIO-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.63
Rot. Bonds3

About 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride

4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride (PubChem CID 2900517) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride
PubChem CID2900517
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2OS.ClH/c17-11-7-8-15-13(10-11)19(16(20)6-3-9-18)12-4-1-2-5-14(12)21-15;/h1-2,4-5,7-8,10H,3,6,9,18H2;1H
InChIKeyIDWSDAKMRKFHIO-UHFFFAOYSA-N
XLogP4.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride (CID 2900517) is 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride is Cl.NCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride?
The InChIKey is IDWSDAKMRKFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS.ClH/c17-11-7-8-15-13(10-11)19(16(20)6-3-9-18)12-4-1-2-5-14(12)21-15;/h1-2,4-5,7-8,10H,3,6,9,18H2;1H.
What are the key properties of 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride?
4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride has a molecular weight of 355.29 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chlorophenothiazin-10-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 2900517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).