1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea

C16H22N2O3S — CID 91774150

IUPAC1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCOC[C@@H]1[C@H](NC(=O)Nc2cccc(SC)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H22N2O3S/c1-20-9-13-14(12-6-7-21-15(12)13)18-16(19)17-10-4-3-5-11(8-10)22-2/h3-5,8,12-15H,6-7,9H2,1-2H3,(H2,17,18,19)/t12-,13+,14+,15-/m0/s1
InChIKeySQWBTRGWGRBOAL-YJNKXOJESA-N
MW322.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea

1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 91774150) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID91774150
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCOC[C@@H]1[C@H](NC(=O)Nc2cccc(SC)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H22N2O3S/c1-20-9-13-14(12-6-7-21-15(12)13)18-16(19)17-10-4-3-5-11(8-10)22-2/h3-5,8,12-15H,6-7,9H2,1-2H3,(H2,17,18,19)/t12-,13+,14+,15-/m0/s1
InChIKeySQWBTRGWGRBOAL-YJNKXOJESA-N
XLogP2.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea (CID 91774150) is 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea is COC[C@@H]1[C@H](NC(=O)Nc2cccc(SC)c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is SQWBTRGWGRBOAL-YJNKXOJESA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-20-9-13-14(12-6-7-21-15(12)13)18-16(19)17-10-4-3-5-11(8-10)22-2/h3-5,8,12-15H,6-7,9H2,1-2H3,(H2,17,18,19)/t12-,13+,14+,15-/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea?
1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 322.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 91774150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).