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

C33H38N4O4S2 — CID 15462641

IUPACethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(=S)Nc1ccccc1)C3
InChIInChI=1S/C33H38N4O4S2/c1-6-36(7-2)19-24-30(32(38)41-8-3)28(21-14-15-25(39-4)26(18-21)40-5)29-23-16-17-37(20-27(23)43-31(29)35-24)33(42)34-22-12-10-9-11-13-22/h9-15,18H,6-8,16-17,19-20H2,1-5H3,(H,34,42)
InChIKeyIWCLKMWNIPXTFP-UHFFFAOYSA-N
MW618.83 g/mol
LogP6.75
Rot. Bonds10

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

ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 15462641) has the molecular formula C33H38N4O4S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
PubChem CID15462641
Molecular FormulaC33H38N4O4S2
Molecular Weight618.83 g/mol
Exact Mass618.23
IUPAC Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(=S)Nc1ccccc1)C3
InChIInChI=1S/C33H38N4O4S2/c1-6-36(7-2)19-24-30(32(38)41-8-3)28(21-14-15-25(39-4)26(18-21)40-5)29-23-16-17-37(20-27(23)43-31(29)35-24)33(42)34-22-12-10-9-11-13-22/h9-15,18H,6-8,16-17,19-20H2,1-5H3,(H,34,42)
InChIKeyIWCLKMWNIPXTFP-UHFFFAOYSA-N
XLogP6.75
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 15462641) is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is CCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(=S)Nc1ccccc1)C3.
What is the InChIKey of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The InChIKey is IWCLKMWNIPXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S2/c1-6-36(7-2)19-24-30(32(38)41-8-3)28(21-14-15-25(39-4)26(18-21)40-5)29-23-16-17-37(20-27(23)43-31(29)35-24)33(42)34-22-12-10-9-11-13-22/h9-15,18H,6-8,16-17,19-20H2,1-5H3,(H,34,42).
What are the key properties of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate has a molecular weight of 618.83 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(phenylcarbamothioyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is sourced from PubChem (CID 15462641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).