(1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol

C17H19NO2S — CID 10851849

IUPAC(1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C17H19NO2S/c1-2-11-5-10-8-18-13-4-3-9-6-14(19)15(20)7-12(9)16(13)17(10)21-11/h5-7,13,16,18-20H,2-4,8H2,1H3/t13-,16-/m0/s1
InChIKeyLBZXCIYZKGQQCJ-BBRMVZONSA-N
MW301.41 g/mol
LogP3.27
Rot. Bonds1

About (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol

(1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10851849) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol.

Molecular Properties

Compound Name(1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10851849
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C17H19NO2S/c1-2-11-5-10-8-18-13-4-3-9-6-14(19)15(20)7-12(9)16(13)17(10)21-11/h5-7,13,16,18-20H,2-4,8H2,1H3/t13-,16-/m0/s1
InChIKeyLBZXCIYZKGQQCJ-BBRMVZONSA-N
XLogP3.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The IUPAC name of (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10851849) is (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol.
What is the SMILES notation for (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The canonical SMILES for (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is CCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2.
What is the InChIKey of (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The InChIKey is LBZXCIYZKGQQCJ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-11-5-10-8-18-13-4-3-9-6-14(19)15(20)7-12(9)16(13)17(10)21-11/h5-7,13,16,18-20H,2-4,8H2,1H3/t13-,16-/m0/s1.
What are the key properties of (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
(1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol has a molecular weight of 301.41 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-15-ethyl-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is sourced from PubChem (CID 10851849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).