7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide

C33H23NO3S — CID 171734615

IUPAC7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide
SMILESCCc1ccc2c(c1)-c1ccc3c(ccc4c(-c5cccc(Oc6ccccc6)c5)nccc43)c1S2(=O)=O
InChIInChI=1S/C33H23NO3S/c1-2-21-11-16-31-30(19-21)29-14-12-25-26-17-18-34-32(27(26)13-15-28(25)33(29)38(31,35)36)22-7-6-10-24(20-22)37-23-8-4-3-5-9-23/h3-20H,2H2,1H3
InChIKeyMYXLXMASEUJKAJ-UHFFFAOYSA-N
MW513.62 g/mol
LogP8.22
Rot. Bonds4

About 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide

7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide (PubChem CID 171734615) has the molecular formula C33H23NO3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide.

Molecular Properties

Compound Name7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide
PubChem CID171734615
Molecular FormulaC33H23NO3S
Molecular Weight513.62 g/mol
Exact Mass513.14
IUPAC Name7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide
SMILESCCc1ccc2c(c1)-c1ccc3c(ccc4c(-c5cccc(Oc6ccccc6)c5)nccc43)c1S2(=O)=O
InChIInChI=1S/C33H23NO3S/c1-2-21-11-16-31-30(19-21)29-14-12-25-26-17-18-34-32(27(26)13-15-28(25)33(29)38(31,35)36)22-7-6-10-24(20-22)37-23-8-4-3-5-9-23/h3-20H,2H2,1H3
InChIKeyMYXLXMASEUJKAJ-UHFFFAOYSA-N
XLogP8.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide?
The IUPAC name of 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide (CID 171734615) is 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide.
What is the SMILES notation for 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide?
The canonical SMILES for 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide is CCc1ccc2c(c1)-c1ccc3c(ccc4c(-c5cccc(Oc6ccccc6)c5)nccc43)c1S2(=O)=O.
What is the InChIKey of 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide?
The InChIKey is MYXLXMASEUJKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NO3S/c1-2-21-11-16-31-30(19-21)29-14-12-25-26-17-18-34-32(27(26)13-15-28(25)33(29)38(31,35)36)22-7-6-10-24(20-22)37-23-8-4-3-5-9-23/h3-20H,2H2,1H3.
What are the key properties of 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide?
7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide has a molecular weight of 513.62 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-18-(3-phenoxyphenyl)-3λ6-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene 3,3-dioxide is sourced from PubChem (CID 171734615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).