[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C19H21N5O7S — CID 18610500

IUPAC[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOc1ccc(Cn2nnnc2C2=C(COC(C)=O)CS(=O)(=O)[C@H]3[C@@H](OC)C(=O)N23)cc1
InChIInChI=1S/C19H21N5O7S/c1-11(25)31-9-13-10-32(27,28)19-16(30-3)18(26)24(19)15(13)17-20-21-22-23(17)8-12-4-6-14(29-2)7-5-12/h4-7,16,19H,8-10H2,1-3H3/t16-,19-/m0/s1
InChIKeySNHYTSZESMJILO-LPHOPBHVSA-N
MW463.47 g/mol
LogP-0.38
Rot. Bonds7

About [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 18610500) has the molecular formula C19H21N5O7S and a molecular weight of 463.47 g/mol. Its IUPAC name is [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID18610500
Molecular FormulaC19H21N5O7S
Molecular Weight463.47 g/mol
Exact Mass463.12
IUPAC Name[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOc1ccc(Cn2nnnc2C2=C(COC(C)=O)CS(=O)(=O)[C@H]3[C@@H](OC)C(=O)N23)cc1
InChIInChI=1S/C19H21N5O7S/c1-11(25)31-9-13-10-32(27,28)19-16(30-3)18(26)24(19)15(13)17-20-21-22-23(17)8-12-4-6-14(29-2)7-5-12/h4-7,16,19H,8-10H2,1-3H3/t16-,19-/m0/s1
InChIKeySNHYTSZESMJILO-LPHOPBHVSA-N
XLogP-0.38
TPSA142.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54277597
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760241
[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 14760261
4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid
CID 14760319
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
5-(5-bromofuran-2-yl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23020046
5-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23019982
(4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22827010

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 18610500) is [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is COc1ccc(Cn2nnnc2C2=C(COC(C)=O)CS(=O)(=O)[C@H]3[C@@H](OC)C(=O)N23)cc1.
What is the InChIKey of [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is SNHYTSZESMJILO-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H21N5O7S/c1-11(25)31-9-13-10-32(27,28)19-16(30-3)18(26)24(19)15(13)17-20-21-22-23(17)8-12-4-6-14(29-2)7-5-12/h4-7,16,19H,8-10H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 463.47 g/mol, XLogP of -0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 18610500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).