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

C15H15NO2S — CID 10540201

IUPAC(1S,10S)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIInChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15/h3-6,11,14,16-18H,1-2,7H2/t11-,14-/m0/s1
InChIKeyYWMQJPWBNVVTRC-FZMZJTMJSA-N
MW273.36 g/mol
LogP2.71
Rot. Bonds

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

(1S,10S)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10540201) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (1S,10S)-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)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10540201
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(1S,10S)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIInChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15/h3-6,11,14,16-18H,1-2,7H2/t11-,14-/m0/s1
InChIKeyYWMQJPWBNVVTRC-FZMZJTMJSA-N
XLogP2.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.71
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)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-86929
CID 9841398
SKF-89626 hydrobromide
CID 11957695
4-(4,5,6,7-Tetrahydro-thieno[2,3-c]pyridin-4-yl)-benzene-1,2-diol
CID 6604005
A-86929 hydrochloride
CID 9841397
Sdccgsbi-0633681.P001
CID 10061214
4-(4,5,6,7-Tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol
CID 10220536
(5aS,11bR)-2-Phenyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10497993
(5aS,11bS)-2-Chloro-4,5,5a,6,7,11b-hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10518837
(5aS,11bR)-2-Isopropyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10519435
(5aS,11bR)-2-Cyclohexyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10546131
(5aS,11bS)-2-Cyclohexyl-4,5,5a,6,7,11b-hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10546132
(5aS,11bR)-4,5,5a,6,7,11b-Hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10588326

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-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)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10540201) is (1S,10S)-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)-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)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2.
What is the InChIKey of (1S,10S)-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 YWMQJPWBNVVTRC-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15/h3-6,11,14,16-18H,1-2,7H2/t11-,14-/m0/s1.
What are the key properties of (1S,10S)-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
(1S,10S)-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 273.36 g/mol, XLogP of 2.71, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-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 10540201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).