(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C17H17N3O2S — CID 70577130

IUPAC(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@H]2[C@@H](C(O)c3cc4ccccc4[nH]3)C(=O)N2[C@H]1C#N
InChIInChI=1S/C17H17N3O2S/c1-17(2)12(8-18)20-15(22)13(16(20)23-17)14(21)11-7-9-5-3-4-6-10(9)19-11/h3-7,12-14,16,19,21H,1-2H3/t12-,13-,14?,16-/m0/s1
InChIKeyOALOWRQVVFPPSB-LVZSKQQMSA-N
MW327.41 g/mol
LogP2.40
Rot. Bonds2

About (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 70577130) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID70577130
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@H]2[C@@H](C(O)c3cc4ccccc4[nH]3)C(=O)N2[C@H]1C#N
InChIInChI=1S/C17H17N3O2S/c1-17(2)12(8-18)20-15(22)13(16(20)23-17)14(21)11-7-9-5-3-4-6-10(9)19-11/h3-7,12-14,16,19,21H,1-2H3/t12-,13-,14?,16-/m0/s1
InChIKeyOALOWRQVVFPPSB-LVZSKQQMSA-N
XLogP2.40
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 70577130) is (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-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-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)S[C@H]2[C@@H](C(O)c3cc4ccccc4[nH]3)C(=O)N2[C@H]1C#N.
What is the InChIKey of (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is OALOWRQVVFPPSB-LVZSKQQMSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-17(2)12(8-18)20-15(22)13(16(20)23-17)14(21)11-7-9-5-3-4-6-10(9)19-11/h3-7,12-14,16,19,21H,1-2H3/t12-,13-,14?,16-/m0/s1.
What are the key properties of (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 70577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).