4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C28H30N4O3S — CID 14857564

IUPAC4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H30N4O3S/c1-6-21-15-22-26(29-16-25-31-30-17(2)32(25)28(22)36-21)20-11-9-18(10-12-20)7-8-19-13-23(33-3)27(35-5)24(14-19)34-4/h9-15H,6-8,16H2,1-5H3
InChIKeyLXOANMQLRHMZSW-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.36
Rot. Bonds8

About 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14857564) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14857564
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H30N4O3S/c1-6-21-15-22-26(29-16-25-31-30-17(2)32(25)28(22)36-21)20-11-9-18(10-12-20)7-8-19-13-23(33-3)27(35-5)24(14-19)34-4/h9-15H,6-8,16H2,1-5H3
InChIKeyLXOANMQLRHMZSW-UHFFFAOYSA-N
XLogP5.36
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14857564) is 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is LXOANMQLRHMZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-6-21-15-22-26(29-16-25-31-30-17(2)32(25)28(22)36-21)20-11-9-18(10-12-20)7-8-19-13-23(33-3)27(35-5)24(14-19)34-4/h9-15H,6-8,16H2,1-5H3.
What are the key properties of 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 502.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 14857564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).