(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione

C21H18BrN3OS — CID 91937108

IUPAC(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione
SMILESCCn1c(O)c2n(c1=S)[C@@H](c1ccccc1Br)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C21H18BrN3OS/c1-2-24-20(26)17-11-14-12-7-4-6-10-16(12)23-18(14)19(25(17)21(24)27)13-8-3-5-9-15(13)22/h3-10,19,23,26H,2,11H2,1H3/t19-/m0/s1
InChIKeyXBKCXUMVNODURI-IBGZPJMESA-N
MW440.37 g/mol
LogP5.53
Rot. Bonds2

About (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione

(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione (PubChem CID 91937108) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione.

Molecular Properties

Compound Name(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione
PubChem CID91937108
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione
SMILESCCn1c(O)c2n(c1=S)[C@@H](c1ccccc1Br)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C21H18BrN3OS/c1-2-24-20(26)17-11-14-12-7-4-6-10-16(12)23-18(14)19(25(17)21(24)27)13-8-3-5-9-15(13)22/h3-10,19,23,26H,2,11H2,1H3/t19-/m0/s1
InChIKeyXBKCXUMVNODURI-IBGZPJMESA-N
XLogP5.53
TPSA45.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione with MolForge

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Related Compounds

(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91932663
(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 54302296
methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate
CID 91440986
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46193239
(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91936065
(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91900416
(10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91899474
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278
(10S)-14-hydroxy-10-(4-methoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 54168841
1-ethyl-6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 7068573
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 906929
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione?
The IUPAC name of (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione (CID 91937108) is (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione.
What is the SMILES notation for (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione?
The canonical SMILES for (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione is CCn1c(O)c2n(c1=S)[C@@H](c1ccccc1Br)c1[nH]c3ccccc3c1C2.
What is the InChIKey of (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione?
The InChIKey is XBKCXUMVNODURI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-2-24-20(26)17-11-14-12-7-4-6-10-16(12)23-18(14)19(25(17)21(24)27)13-8-3-5-9-15(13)22/h3-10,19,23,26H,2,11H2,1H3/t19-/m0/s1.
What are the key properties of (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione?
(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione has a molecular weight of 440.37 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione is sourced from PubChem (CID 91937108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).