ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate

C27H33N3O4S — CID 70164728

IUPACethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate
SMILESCCOC(=O)c1c(CCN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN=C3
InChIInChI=1S/C27H33N3O4S/c1-6-30(7-2)14-12-19-25(27(31)34-8-3)23(17-9-10-20(32-4)21(15-17)33-5)24-18-11-13-28-16-22(18)35-26(24)29-19/h9-10,15-16H,6-8,11-14H2,1-5H3
InChIKeyPBBWXHVHYVIJQC-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.02
Rot. Bonds10

About ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate

ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate (PubChem CID 70164728) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate
PubChem CID70164728
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Nameethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate
SMILESCCOC(=O)c1c(CCN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN=C3
InChIInChI=1S/C27H33N3O4S/c1-6-30(7-2)14-12-19-25(27(31)34-8-3)23(17-9-10-20(32-4)21(15-17)33-5)24-18-11-13-28-16-22(18)35-26(24)29-19/h9-10,15-16H,6-8,11-14H2,1-5H3
InChIKeyPBBWXHVHYVIJQC-UHFFFAOYSA-N
XLogP5.02
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate?
The IUPAC name of ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate (CID 70164728) is ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate?
The canonical SMILES for ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate is CCOC(=O)c1c(CCN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN=C3.
What is the InChIKey of ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate?
The InChIKey is PBBWXHVHYVIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-6-30(7-2)14-12-19-25(27(31)34-8-3)23(17-9-10-20(32-4)21(15-17)33-5)24-18-11-13-28-16-22(18)35-26(24)29-19/h9-10,15-16H,6-8,11-14H2,1-5H3.
What are the key properties of ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate?
ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[2-(diethylamino)ethyl]-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaene-12-carboxylate is sourced from PubChem (CID 70164728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).