dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate

C27H22N2O4S — CID 98638919

IUPACdimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(c3ccccc3)S[C@@]1(c1ccccc1)c1nc3ccccc3n12
InChIInChI=1S/C27H22N2O4S/c1-32-23(30)21-22(24(31)33-2)27(18-13-7-4-8-14-18)29-20-16-10-9-15-19(20)28-25(29)26(21,34-27)17-11-5-3-6-12-17/h3-16,21-22H,1-2H3/t21-,22+,26+,27+/m0/s1
InChIKeyRFMZGXPWULSGJC-BVZBTYANSA-N
MW470.55 g/mol
LogP4.32
Rot. Bonds4

About dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate

dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate (PubChem CID 98638919) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate
PubChem CID98638919
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Namedimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(c3ccccc3)S[C@@]1(c1ccccc1)c1nc3ccccc3n12
InChIInChI=1S/C27H22N2O4S/c1-32-23(30)21-22(24(31)33-2)27(18-13-7-4-8-14-18)29-20-16-10-9-15-19(20)28-25(29)26(21,34-27)17-11-5-3-6-12-17/h3-16,21-22H,1-2H3/t21-,22+,26+,27+/m0/s1
InChIKeyRFMZGXPWULSGJC-BVZBTYANSA-N
XLogP4.32
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate?
The IUPAC name of dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate (CID 98638919) is dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(c3ccccc3)S[C@@]1(c1ccccc1)c1nc3ccccc3n12.
What is the InChIKey of dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate?
The InChIKey is RFMZGXPWULSGJC-BVZBTYANSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-32-23(30)21-22(24(31)33-2)27(18-13-7-4-8-14-18)29-20-16-10-9-15-19(20)28-25(29)26(21,34-27)17-11-5-3-6-12-17/h3-16,21-22H,1-2H3/t21-,22+,26+,27+/m0/s1.
What are the key properties of dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate?
dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate is sourced from PubChem (CID 98638919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).