(6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C15H21N5O3S2 — CID 57272688

IUPAC(6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCO[C@@]1(C(=O)C(C)(C)C)C(=O)N2C=C(C)C(Sc3nnnn3C)S[C@H]21
InChIInChI=1S/C15H21N5O3S2/c1-8-7-20-11(22)15(23-6,10(21)14(2,3)4)12(20)24-9(8)25-13-16-17-18-19(13)5/h7,9,12H,1-6H3/t9?,12-,15-/m0/s1
InChIKeyMYTWKQSMESQEQS-ZQIXPLLYSA-N
MW383.50 g/mol
LogP1.45
Rot. Bonds4

About (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 57272688) has the molecular formula C15H21N5O3S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID57272688
Molecular FormulaC15H21N5O3S2
Molecular Weight383.50 g/mol
Exact Mass383.11
IUPAC Name(6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCO[C@@]1(C(=O)C(C)(C)C)C(=O)N2C=C(C)C(Sc3nnnn3C)S[C@H]21
InChIInChI=1S/C15H21N5O3S2/c1-8-7-20-11(22)15(23-6,10(21)14(2,3)4)12(20)24-9(8)25-13-16-17-18-19(13)5/h7,9,12H,1-6H3/t9?,12-,15-/m0/s1
InChIKeyMYTWKQSMESQEQS-ZQIXPLLYSA-N
XLogP1.45
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Related Compounds

[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 57257950
(6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70071761
2,2-dimethyl-N-[(2S,3R)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-3-yl]propanamide
CID 70447351
(6S,7S)-4-benzyl-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57004250
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoic acid
CID 57056175
(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid
CID 91534263
2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10006137
trans-(1R,2R)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexan-1-ol
CID 102732739
2-(1-methyltetrazol-5-yl)sulfanylcyclohexan-1-ol
CID 60714690
(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425251
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 57272688) is (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CO[C@@]1(C(=O)C(C)(C)C)C(=O)N2C=C(C)C(Sc3nnnn3C)S[C@H]21.
What is the InChIKey of (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is MYTWKQSMESQEQS-ZQIXPLLYSA-N. The full InChI is InChI=1S/C15H21N5O3S2/c1-8-7-20-11(22)15(23-6,10(21)14(2,3)4)12(20)24-9(8)25-13-16-17-18-19(13)5/h7,9,12H,1-6H3/t9?,12-,15-/m0/s1.
What are the key properties of (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 383.50 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 57272688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).