methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate

C23H27NO6S — CID 56926314

IUPACmethyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)Nc2ccccc2SC)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H27NO6S/c1-27-17-10-13(11-18(28-2)21(17)29-3)20-14(12-15(20)23(26)30-4)22(25)24-16-8-6-7-9-19(16)31-5/h6-11,14-15,20H,12H2,1-5H3,(H,24,25)/t14-,15+,20-/m1/s1
InChIKeyJBVNFQQGSPMTMH-QEEYODRMSA-N
MW445.54 g/mol
LogP3.97
Rot. Bonds8

About methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate

methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 56926314) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate
PubChem CID56926314
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Namemethyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)Nc2ccccc2SC)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H27NO6S/c1-27-17-10-13(11-18(28-2)21(17)29-3)20-14(12-15(20)23(26)30-4)22(25)24-16-8-6-7-9-19(16)31-5/h6-11,14-15,20H,12H2,1-5H3,(H,24,25)/t14-,15+,20-/m1/s1
InChIKeyJBVNFQQGSPMTMH-QEEYODRMSA-N
XLogP3.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate (CID 56926314) is methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C(=O)Nc2ccccc2SC)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is JBVNFQQGSPMTMH-QEEYODRMSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-27-17-10-13(11-18(28-2)21(17)29-3)20-14(12-15(20)23(26)30-4)22(25)24-16-8-6-7-9-19(16)31-5/h6-11,14-15,20H,12H2,1-5H3,(H,24,25)/t14-,15+,20-/m1/s1.
What are the key properties of methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate?
methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 56926314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).