(5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H21N3OS — CID 7281901

IUPAC(5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2C)N3)C1
InChIInChI=1S/C18H21N3OS/c1-3-21-9-8-13-14(10-21)23-18-15(13)17(22)19-16(20-18)12-7-5-4-6-11(12)2/h4-7,16,20H,3,8-10H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyPGVIOIQHMUMYCB-INIZCTEOSA-N
MW327.45 g/mol
LogP3.29
Rot. Bonds2

About (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7281901) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7281901
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2C)N3)C1
InChIInChI=1S/C18H21N3OS/c1-3-21-9-8-13-14(10-21)23-18-15(13)17(22)19-16(20-18)12-7-5-4-6-11(12)2/h4-7,16,20H,3,8-10H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyPGVIOIQHMUMYCB-INIZCTEOSA-N
XLogP3.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

(5S)-11-ethyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281856
11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3837758
(5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282109
5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3297489
11-ethyl-5-(1,3,5-trimethylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 5168352
11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 5238418
(2R,7R)-7-methyl-2-(2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952151
5-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3562843
(5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282270
5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3818096
(5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270913
(5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7275377

Frequently Asked Questions

What is the IUPAC name of (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7281901) is (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2C)N3)C1.
What is the InChIKey of (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is PGVIOIQHMUMYCB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-3-21-9-8-13-14(10-21)23-18-15(13)17(22)19-16(20-18)12-7-5-4-6-11(12)2/h4-7,16,20H,3,8-10H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 327.45 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-ethyl-5-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7281901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).