ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

C24H25N5O4S — CID 22452773

IUPACethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CNCC3
InChIInChI=1S/C24H25N5O4S/c1-4-33-24(30)22-16(11-29-13-26-12-27-29)28-23-21(15-10-25-8-7-19(15)34-23)20(22)14-5-6-17(31-2)18(9-14)32-3/h5-6,9,12-13,25H,4,7-8,10-11H2,1-3H3
InChIKeyFKSDTXNLFZXVPV-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.44
Rot. Bonds7

About ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 22452773) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
PubChem CID22452773
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Nameethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CNCC3
InChIInChI=1S/C24H25N5O4S/c1-4-33-24(30)22-16(11-29-13-26-12-27-29)28-23-21(15-10-25-8-7-19(15)34-23)20(22)14-5-6-17(31-2)18(9-14)32-3/h5-6,9,12-13,25H,4,7-8,10-11H2,1-3H3
InChIKeyFKSDTXNLFZXVPV-UHFFFAOYSA-N
XLogP3.44
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate with MolForge

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Related Compounds

Ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 9848724
Ethyl 5-(4-chlorobenzoyl)-13-(3,4-dimethoxyphenyl)-11-[4-(1,2,4-triazol-1-yl)butyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 9874470
ethyl 2-(N,N-diethylaminomethyl)-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno-[2,3-b:5,4-c']dipyridine-3-carboxylate
CID 10505011
ethyl 2-(N,N-diethylaminomethyl)-4-(3,4-dimethoxyphenyl)-7-phenylcarbamoyl-5,6,7,8-tetrahydrothieno[2,3-b:5,4-c']dipyridine-3-carboxylate
CID 10555594
Ethyl 2-diethylaminomethyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b:5,4-b']dipyridine-3-carboxylate
CID 10672477
Ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 10698273
Ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate
CID 10718461
Ethyl 2-diethylaminomethyl-4-(3,4-dimethoxyphenyl)thieno[2,3-b:5,4-b']dipyridine-3-carboxylate
CID 10743318
Ethyl 2-diethylaminomethyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b:4,5-c']dipyridine-3-carboxylate
CID 10814700
ethyl 2-(N,N-diethylaminomethyl)-4-(3,4-dimethoxyphenyl)-7-phenylthiocarbamoyl-5,6,7,8-tetrahydrothieno[2,3-b:5,4-c']dipyridine-3-carboxylate
CID 15462641
ethyl 2-(N,N-diethylaminomethyl)-4-(3,4-dimethoxyphenyl)-7-methylcarbamoyl-5,6,7,8-tetrahydrothieno[2,3-b:5,4-c']dipyridine-3-carboxylate
CID 15462642
Ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 15860185

Frequently Asked Questions

What is the IUPAC name of ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 22452773) is ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is CCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CNCC3.
What is the InChIKey of ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The InChIKey is FKSDTXNLFZXVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-4-33-24(30)22-16(11-29-13-26-12-27-29)28-23-21(15-10-25-8-7-19(15)34-23)20(22)14-5-6-17(31-2)18(9-14)32-3/h5-6,9,12-13,25H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is sourced from PubChem (CID 22452773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).