(14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene

C19H21NOS — CID 10757439

IUPAC(14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene
SMILESCCO[C@@H]1C[C@@H](CC)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C19H21NOS/c1-3-13-12-16(21-4-2)14-8-7-11-18-19(14)20(13)15-9-5-6-10-17(15)22-18/h5-11,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyPUICPYNPUNMHEP-CZUORRHYSA-N
MW311.45 g/mol
LogP5.55
Rot. Bonds3

About (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene

(14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene (PubChem CID 10757439) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene.

Molecular Properties

Compound Name(14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene
PubChem CID10757439
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene
SMILESCCO[C@@H]1C[C@@H](CC)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C19H21NOS/c1-3-13-12-16(21-4-2)14-8-7-11-18-19(14)20(13)15-9-5-6-10-17(15)22-18/h5-11,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyPUICPYNPUNMHEP-CZUORRHYSA-N
XLogP5.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene with MolForge

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Related Compounds

N-(16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl)-N-methylacetamide
CID 5127540
10-(2-methylcyclopropyl)phenothiazine
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(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
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(2S,4R)-4-ethoxy-2-methyl-1,2,3,4-tetrahydroquinoline
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1-ethoxy-3,3-dimethyl-1,2-dihydroindene
CID 135037785
10-[(4-ethylpiperidin-1-yl)methyl]phenothiazine
CID 18718429
1-bromo-10-dodecylphenothiazine
CID 175144859
1-ethylphenothiazine-10-carboxylic acid;hydrochloride
CID 174463458
(1S,4R)-4-ethoxy-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 135270607
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
(1S,4S)-4-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 129049973

Frequently Asked Questions

What is the IUPAC name of (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene?
The IUPAC name of (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene (CID 10757439) is (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene.
What is the SMILES notation for (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene?
The canonical SMILES for (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene is CCO[C@@H]1C[C@@H](CC)N2c3ccccc3Sc3cccc1c32.
What is the InChIKey of (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene?
The InChIKey is PUICPYNPUNMHEP-CZUORRHYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-3-13-12-16(21-4-2)14-8-7-11-18-19(14)20(13)15-9-5-6-10-17(15)22-18/h5-11,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene?
(14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene has a molecular weight of 311.45 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,16R)-14-ethoxy-16-ethyl-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene is sourced from PubChem (CID 10757439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).