[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride

C15H16Cl2N2O2S — CID 69211126

IUPAC[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
SMILESCNCc1csc(C(=O)N2CCOc3ccccc32)c1Cl.Cl
InChIInChI=1S/C15H15ClN2O2S.ClH/c1-17-8-10-9-21-14(13(10)16)15(19)18-6-7-20-12-5-3-2-4-11(12)18;/h2-5,9,17H,6-8H2,1H3;1H
InChIKeyOYJXKGRSKHOGAL-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.58
Rot. Bonds3

About [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride

[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride (PubChem CID 69211126) has the molecular formula C15H16Cl2N2O2S and a molecular weight of 359.28 g/mol. Its IUPAC name is [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
PubChem CID69211126
Molecular FormulaC15H16Cl2N2O2S
Molecular Weight359.28 g/mol
Exact Mass358.03
IUPAC Name[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
SMILESCNCc1csc(C(=O)N2CCOc3ccccc32)c1Cl.Cl
InChIInChI=1S/C15H15ClN2O2S.ClH/c1-17-8-10-9-21-14(13(10)16)15(19)18-6-7-20-12-5-3-2-4-11(12)18;/h2-5,9,17H,6-8H2,1H3;1H
InChIKeyOYJXKGRSKHOGAL-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
The IUPAC name of [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride (CID 69211126) is [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride.
What is the SMILES notation for [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
The canonical SMILES for [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride is CNCc1csc(C(=O)N2CCOc3ccccc32)c1Cl.Cl.
What is the InChIKey of [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
The InChIKey is OYJXKGRSKHOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S.ClH/c1-17-8-10-9-21-14(13(10)16)15(19)18-6-7-20-12-5-3-2-4-11(12)18;/h2-5,9,17H,6-8H2,1H3;1H.
What are the key properties of [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride has a molecular weight of 359.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylaminomethyl)thiophen-2-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 69211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).