2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C16H25ClN6O3S2 — CID 68827263

IUPAC2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1=C(CSc2nnnn2C)CSC2CC(=O)N12.Cl
InChIInChI=1S/C16H24N6O3S2.ClH/c1-4-21(5-2)6-7-25-15(24)14-11(9-26-13-8-12(23)22(13)14)10-27-16-17-18-19-20(16)3;/h13H,4-10H2,1-3H3;1H
InChIKeyKOINRMNDRAISMH-UHFFFAOYSA-N
MW449.00 g/mol
LogP1.17
Rot. Bonds9

About 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 68827263) has the molecular formula C16H25ClN6O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID68827263
Molecular FormulaC16H25ClN6O3S2
Molecular Weight449.00 g/mol
Exact Mass448.11
IUPAC Name2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1=C(CSc2nnnn2C)CSC2CC(=O)N12.Cl
InChIInChI=1S/C16H24N6O3S2.ClH/c1-4-21(5-2)6-7-25-15(24)14-11(9-26-13-8-12(23)22(13)14)10-27-16-17-18-19-20(16)3;/h13H,4-10H2,1-3H3;1H
InChIKeyKOINRMNDRAISMH-UHFFFAOYSA-N
XLogP1.17
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88804711
2-(diethylamino)ethyl 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 160694615
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56638566
8-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2,6,8,8a-tetrahydropyrrolo[2,1-b][1,3]thiazine-4-carboxylic acid
CID 70553081
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88797848
tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891973
2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22826468
(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 68827263) is 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CCN(CC)CCOC(=O)C1=C(CSc2nnnn2C)CSC2CC(=O)N12.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is KOINRMNDRAISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3S2.ClH/c1-4-21(5-2)6-7-25-15(24)14-11(9-26-13-8-12(23)22(13)14)10-27-16-17-18-19-20(16)3;/h13H,4-10H2,1-3H3;1H.
What are the key properties of 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 449.00 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 68827263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).