ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate

C26H30N4O3S — CID 50792433

IUPACethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2C1CC
InChIInChI=1S/C26H30N4O3S/c1-4-21-22-11-8-13-29(22)24-19(17-12-14-28(3)16-23(17)34-24)15-30(21)26(32)27-20-10-7-6-9-18(20)25(31)33-5-2/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,27,32)
InChIKeyRRWZBTHRRDPQRF-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.20
Rot. Bonds4

About ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate

ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate (PubChem CID 50792433) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate
PubChem CID50792433
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Nameethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2C1CC
InChIInChI=1S/C26H30N4O3S/c1-4-21-22-11-8-13-29(22)24-19(17-12-14-28(3)16-23(17)34-24)15-30(21)26(32)27-20-10-7-6-9-18(20)25(31)33-5-2/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,27,32)
InChIKeyRRWZBTHRRDPQRF-UHFFFAOYSA-N
XLogP5.20
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate (CID 50792433) is ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2C1CC.
What is the InChIKey of ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate?
The InChIKey is RRWZBTHRRDPQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-21-22-11-8-13-29(22)24-19(17-12-14-28(3)16-23(17)34-24)15-30(21)26(32)27-20-10-7-6-9-18(20)25(31)33-5-2/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,27,32).
What are the key properties of ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate?
ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate has a molecular weight of 478.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl)amino]benzoate is sourced from PubChem (CID 50792433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).