(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C17H17ClN2O2S — CID 26279249

IUPAC(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3Cc2ccsc2)cc1Cl
InChIInChI=1S/C17H17ClN2O2S/c1-22-16-3-2-12(6-14(16)18)20-13-7-15(17(20)21)19(9-13)8-11-4-5-23-10-11/h2-6,10,13,15H,7-9H2,1H3/t13-,15-/m0/s1
InChIKeyVYUWXNGLTFEHNC-ZFWWWQNUSA-N
MW348.86 g/mol
LogP3.40
Rot. Bonds4

About (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 26279249) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID26279249
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3Cc2ccsc2)cc1Cl
InChIInChI=1S/C17H17ClN2O2S/c1-22-16-3-2-12(6-14(16)18)20-13-7-15(17(20)21)19(9-13)8-11-4-5-23-10-11/h2-6,10,13,15H,7-9H2,1H3/t13-,15-/m0/s1
InChIKeyVYUWXNGLTFEHNC-ZFWWWQNUSA-N
XLogP3.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 26279249) is (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3Cc2ccsc2)cc1Cl.
What is the InChIKey of (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is VYUWXNGLTFEHNC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-22-16-3-2-12(6-14(16)18)20-13-7-15(17(20)21)19(9-13)8-11-4-5-23-10-11/h2-6,10,13,15H,7-9H2,1H3/t13-,15-/m0/s1.
What are the key properties of (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 348.86 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 26279249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).