ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate

C20H20N4O2S — CID 101103173

IUPACethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate
SMILESCCOC(=O)c1sc2nc3ccccc3c3c2c1N=NN3C1CCCCC1
InChIInChI=1S/C20H20N4O2S/c1-2-26-20(25)18-16-15-17(24(23-22-16)12-8-4-3-5-9-12)13-10-6-7-11-14(13)21-19(15)27-18/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyLEQBQAKTOZHSHZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.78
Rot. Bonds3

About ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate

ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate (PubChem CID 101103173) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate
PubChem CID101103173
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Nameethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate
SMILESCCOC(=O)c1sc2nc3ccccc3c3c2c1N=NN3C1CCCCC1
InChIInChI=1S/C20H20N4O2S/c1-2-26-20(25)18-16-15-17(24(23-22-16)12-8-4-3-5-9-12)13-10-6-7-11-14(13)21-19(15)27-18/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyLEQBQAKTOZHSHZ-UHFFFAOYSA-N
XLogP5.78
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate?
The IUPAC name of ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate (CID 101103173) is ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate.
What is the SMILES notation for ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate?
The canonical SMILES for ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate is CCOC(=O)c1sc2nc3ccccc3c3c2c1N=NN3C1CCCCC1.
What is the InChIKey of ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate?
The InChIKey is LEQBQAKTOZHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-26-20(25)18-16-15-17(24(23-22-16)12-8-4-3-5-9-12)13-10-6-7-11-14(13)21-19(15)27-18/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate?
ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-cyclohexyl-10-thia-8,13,14,15-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11,13-heptaene-11-carboxylate is sourced from PubChem (CID 101103173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).