(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one

C18H21N5O5S — CID 70392678

IUPAC(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCOc1ccc(Cn2nnnc2C2C(CO)=CS[C@@H]3[C@@H](OC)C(=O)N23)c(OC)c1
InChIInChI=1S/C18H21N5O5S/c1-26-12-5-4-10(13(6-12)27-2)7-22-16(19-20-21-22)14-11(8-24)9-29-18-15(28-3)17(25)23(14)18/h4-6,9,14-15,18,24H,7-8H2,1-3H3/t14?,15-,18+/m0/s1
InChIKeyRPUOUCORYCCMMI-JGNLYWJMSA-N
MW419.46 g/mol
LogP0.59
Rot. Bonds7

About (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one

(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 70392678) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
PubChem CID70392678
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCOc1ccc(Cn2nnnc2C2C(CO)=CS[C@@H]3[C@@H](OC)C(=O)N23)c(OC)c1
InChIInChI=1S/C18H21N5O5S/c1-26-12-5-4-10(13(6-12)27-2)7-22-16(19-20-21-22)14-11(8-24)9-29-18-15(28-3)17(25)23(14)18/h4-6,9,14-15,18,24H,7-8H2,1-3H3/t14?,15-,18+/m0/s1
InChIKeyRPUOUCORYCCMMI-JGNLYWJMSA-N
XLogP0.59
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one (CID 70392678) is (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one is COc1ccc(Cn2nnnc2C2C(CO)=CS[C@@H]3[C@@H](OC)C(=O)N23)c(OC)c1.
What is the InChIKey of (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is RPUOUCORYCCMMI-JGNLYWJMSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-26-12-5-4-10(13(6-12)27-2)7-22-16(19-20-21-22)14-11(8-24)9-29-18-15(28-3)17(25)23(14)18/h4-6,9,14-15,18,24H,7-8H2,1-3H3/t14?,15-,18+/m0/s1.
What are the key properties of (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 419.46 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-3-(hydroxymethyl)-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 70392678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).