(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C17H21N3O2S — CID 56607440

IUPAC(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCN(C)c1ccc(C(O)[C@H]2C(=O)N3[C@@H](C#N)C(C)(C)S[C@@H]23)cc1
InChIInChI=1S/C17H21N3O2S/c1-17(2)12(9-18)20-15(22)13(16(20)23-17)14(21)10-5-7-11(8-6-10)19(3)4/h5-8,12-14,16,21H,1-4H3/t12-,13-,14?,16-/m0/s1
InChIKeyNOVYQWWQIWTWGK-LVZSKQQMSA-N
MW331.44 g/mol
LogP1.99
Rot. Bonds3

About (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 56607440) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID56607440
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCN(C)c1ccc(C(O)[C@H]2C(=O)N3[C@@H](C#N)C(C)(C)S[C@@H]23)cc1
InChIInChI=1S/C17H21N3O2S/c1-17(2)12(9-18)20-15(22)13(16(20)23-17)14(21)10-5-7-11(8-6-10)19(3)4/h5-8,12-14,16,21H,1-4H3/t12-,13-,14?,16-/m0/s1
InChIKeyNOVYQWWQIWTWGK-LVZSKQQMSA-N
XLogP1.99
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 56607440) is (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CN(C)c1ccc(C(O)[C@H]2C(=O)N3[C@@H](C#N)C(C)(C)S[C@@H]23)cc1.
What is the InChIKey of (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is NOVYQWWQIWTWGK-LVZSKQQMSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-17(2)12(9-18)20-15(22)13(16(20)23-17)14(21)10-5-7-11(8-6-10)19(3)4/h5-8,12-14,16,21H,1-4H3/t12-,13-,14?,16-/m0/s1.
What are the key properties of (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 56607440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).