(5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C17H21N7O2S2 — CID 70605382

IUPAC(5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@@H]2C(N3C(=O)C(c4ccsc4)NC3(C)C)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C17H21N7O2S2/c1-16(2)11(12-19-21-22-20-12)23-14(26)10(15(23)28-16)24-13(25)9(18-17(24,3)4)8-5-6-27-7-8/h5-7,9-11,15,18H,1-4H3,(H,19,20,21,22)/t9?,10?,11?,15-/m1/s1
InChIKeyZTIBVICURKOMFW-FEATYDQSSA-N
MW419.54 g/mol
LogP1.27
Rot. Bonds3

About (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605382) has the molecular formula C17H21N7O2S2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70605382
Molecular FormulaC17H21N7O2S2
Molecular Weight419.54 g/mol
Exact Mass419.12
IUPAC Name(5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@@H]2C(N3C(=O)C(c4ccsc4)NC3(C)C)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C17H21N7O2S2/c1-16(2)11(12-19-21-22-20-12)23-14(26)10(15(23)28-16)24-13(25)9(18-17(24,3)4)8-5-6-27-7-8/h5-7,9-11,15,18H,1-4H3,(H,19,20,21,22)/t9?,10?,11?,15-/m1/s1
InChIKeyZTIBVICURKOMFW-FEATYDQSSA-N
XLogP1.27
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605382) is (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)S[C@@H]2C(N3C(=O)C(c4ccsc4)NC3(C)C)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ZTIBVICURKOMFW-FEATYDQSSA-N. The full InChI is InChI=1S/C17H21N7O2S2/c1-16(2)11(12-19-21-22-20-12)23-14(26)10(15(23)28-16)24-13(25)9(18-17(24,3)4)8-5-6-27-7-8/h5-7,9-11,15,18H,1-4H3,(H,19,20,21,22)/t9?,10?,11?,15-/m1/s1.
What are the key properties of (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 419.54 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(2,2-dimethyl-5-oxo-4-thiophen-3-ylimidazolidin-1-yl)-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).