(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione

C27H25ClN2O2S — CID 98398283

IUPAC(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione
SMILESOc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]31O2
InChIInChI=1S/C27H25ClN2O2S/c28-21-14-18-23(15-22(21)31)32-27-19(24(18)16-8-3-1-4-9-16)12-7-13-20(27)25(29-26(33)30-27)17-10-5-2-6-11-17/h1-6,8-11,14-15,19-20,24-25,31H,7,12-13H2,(H2,29,30,33)/t19-,20+,24-,25-,27-/m0/s1
InChIKeyOJVFCCKMQFSLLN-VODJCNEOSA-N
MW477.03 g/mol
LogP5.90
Rot. Bonds2

About (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione

(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione (PubChem CID 98398283) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione.

Molecular Properties

Compound Name(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione
PubChem CID98398283
Molecular FormulaC27H25ClN2O2S
Molecular Weight477.03 g/mol
Exact Mass476.13
IUPAC Name(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione
SMILESOc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]31O2
InChIInChI=1S/C27H25ClN2O2S/c28-21-14-18-23(15-22(21)31)32-27-19(24(18)16-8-3-1-4-9-16)12-7-13-20(27)25(29-26(33)30-27)17-10-5-2-6-11-17/h1-6,8-11,14-15,19-20,24-25,31H,7,12-13H2,(H2,29,30,33)/t19-,20+,24-,25-,27-/m0/s1
InChIKeyOJVFCCKMQFSLLN-VODJCNEOSA-N
XLogP5.90
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione with MolForge

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Related Compounds

(1R,9S,10R,14R,15R)-4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
CID 51421541
4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
CID 3587247
(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile
CID 124528252
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
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6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
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1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
CID 98157793
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CID 7579817
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
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CID 7579821
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CID 1491336
(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione?
The IUPAC name of (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione (CID 98398283) is (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione.
What is the SMILES notation for (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione?
The canonical SMILES for (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione is Oc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]31O2.
What is the InChIKey of (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione?
The InChIKey is OJVFCCKMQFSLLN-VODJCNEOSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c28-21-14-18-23(15-22(21)31)32-27-19(24(18)16-8-3-1-4-9-16)12-7-13-20(27)25(29-26(33)30-27)17-10-5-2-6-11-17/h1-6,8-11,14-15,19-20,24-25,31H,7,12-13H2,(H2,29,30,33)/t19-,20+,24-,25-,27-/m0/s1.
What are the key properties of (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione?
(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione has a molecular weight of 477.03 g/mol, XLogP of 5.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione is sourced from PubChem (CID 98398283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).