(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione

C19H19ClN4O2S — CID 163217439

IUPAC(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4ccccc4Cl)c23)NC1=S
InChIInChI=1S/C19H19ClN4O2S/c1-19(9-26-2)18(27)23-13-8-22-17-14(15(13)24-19)11(7-21-17)16(25)10-5-3-4-6-12(10)20/h3-8,16,24-25H,9H2,1-2H3,(H,21,22)(H,23,27)/t16?,19-/m0/s1
InChIKeyDQEIPYJGQCRELC-CVMIBEPCSA-N
MW402.91 g/mol
LogP3.87
Rot. Bonds4

About (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione

(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione (PubChem CID 163217439) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione.

Molecular Properties

Compound Name(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione
PubChem CID163217439
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4ccccc4Cl)c23)NC1=S
InChIInChI=1S/C19H19ClN4O2S/c1-19(9-26-2)18(27)23-13-8-22-17-14(15(13)24-19)11(7-21-17)16(25)10-5-3-4-6-12(10)20/h3-8,16,24-25H,9H2,1-2H3,(H,21,22)(H,23,27)/t16?,19-/m0/s1
InChIKeyDQEIPYJGQCRELC-CVMIBEPCSA-N
XLogP3.87
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione with MolForge

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Related Compounds

(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083531
(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217377
3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217332
(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol
CID 175902626
3-[[2-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217359
(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217421
12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163362966
(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217356
3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217536
(2-chlorophenyl)-(2-ethoxyphenyl)methanol
CID 62802056
(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol
CID 163362951
(2-chloro-4-methoxyphenyl)-(2-chlorophenyl)methanol
CID 61081100

Frequently Asked Questions

What is the IUPAC name of (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione?
The IUPAC name of (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione (CID 163217439) is (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione.
What is the SMILES notation for (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione?
The canonical SMILES for (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione is COC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4ccccc4Cl)c23)NC1=S.
What is the InChIKey of (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione?
The InChIKey is DQEIPYJGQCRELC-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-19(9-26-2)18(27)23-13-8-22-17-14(15(13)24-19)11(7-21-17)16(25)10-5-3-4-6-12(10)20/h3-8,16,24-25H,9H2,1-2H3,(H,21,22)(H,23,27)/t16?,19-/m0/s1.
What are the key properties of (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione?
(12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione has a molecular weight of 402.91 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-[(2-chlorophenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-11-thione is sourced from PubChem (CID 163217439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).