(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene

C26H24N4O2S — CID 135929898

IUPAC(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
SMILESCCOc1ccc([C@H]2Nc3c(sc4nc(C)cc(COC)c34)-c3nc4ccccc4n32)cc1
InChIInChI=1S/C26H24N4O2S/c1-4-32-18-11-9-16(10-12-18)24-29-22-21-17(14-31-3)13-15(2)27-26(21)33-23(22)25-28-19-7-5-6-8-20(19)30(24)25/h5-13,24,29H,4,14H2,1-3H3/t24-/m0/s1
InChIKeySIDKGUJCBNUNKN-DEOSSOPVSA-N
MW456.57 g/mol
LogP6.14
Rot. Bonds5

About (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene

(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene (PubChem CID 135929898) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
PubChem CID135929898
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
SMILESCCOc1ccc([C@H]2Nc3c(sc4nc(C)cc(COC)c34)-c3nc4ccccc4n32)cc1
InChIInChI=1S/C26H24N4O2S/c1-4-32-18-11-9-16(10-12-18)24-29-22-21-17(14-31-3)13-15(2)27-26(21)33-23(22)25-28-19-7-5-6-8-20(19)30(24)25/h5-13,24,29H,4,14H2,1-3H3/t24-/m0/s1
InChIKeySIDKGUJCBNUNKN-DEOSSOPVSA-N
XLogP6.14
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The IUPAC name of (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene (CID 135929898) is (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene.
What is the SMILES notation for (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The canonical SMILES for (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene is CCOc1ccc([C@H]2Nc3c(sc4nc(C)cc(COC)c34)-c3nc4ccccc4n32)cc1.
What is the InChIKey of (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The InChIKey is SIDKGUJCBNUNKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-4-32-18-11-9-16(10-12-18)24-29-22-21-17(14-31-3)13-15(2)27-26(21)33-23(22)25-28-19-7-5-6-8-20(19)30(24)25/h5-13,24,29H,4,14H2,1-3H3/t24-/m0/s1.
What are the key properties of (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene has a molecular weight of 456.57 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene is sourced from PubChem (CID 135929898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).