3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C10H13NOS — CID 147329407

IUPAC3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CC1=C(C)N2C(=O)C(C)C2SC1
InChIInChI=1S/C10H13NOS/c1-4-8-5-13-10-6(2)9(12)11(10)7(8)3/h4,6,10H,1,5H2,2-3H3
InChIKeyDBJIQNLKCFNOIT-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.00
Rot. Bonds1

About 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 147329407) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID147329407
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CC1=C(C)N2C(=O)C(C)C2SC1
InChIInChI=1S/C10H13NOS/c1-4-8-5-13-10-6(2)9(12)11(10)7(8)3/h4,6,10H,1,5H2,2-3H3
InChIKeyDBJIQNLKCFNOIT-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6R,7R)-7-azaniumyl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7280823
(6R,7R)-7-methyl-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154546187
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 142240310
(6R,7R)-7-methyl-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162547013
phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141320309
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70387084
(2-methoxyphenyl)methyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70397189
trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58877677
(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828733

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 147329407) is 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C=CC1=C(C)N2C(=O)C(C)C2SC1.
What is the InChIKey of 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is DBJIQNLKCFNOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-4-8-5-13-10-6(2)9(12)11(10)7(8)3/h4,6,10H,1,5H2,2-3H3.
What are the key properties of 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 195.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2,7-dimethyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 147329407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).