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

C19H23N3OS — CID 7280316

IUPAC(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1
InChIInChI=1S/C19H23N3OS/c1-11(2)22-9-8-14-15(10-22)24-19-16(14)18(23)20-17(21-19)13-6-4-12(3)5-7-13/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyLWJORFUELOKRQJ-KRWDZBQOSA-N
MW341.48 g/mol
LogP3.68
Rot. Bonds2

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

(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7280316) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7280316
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1
InChIInChI=1S/C19H23N3OS/c1-11(2)22-9-8-14-15(10-22)24-19-16(14)18(23)20-17(21-19)13-6-4-12(3)5-7-13/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyLWJORFUELOKRQJ-KRWDZBQOSA-N
XLogP3.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(4-methylphenyl)-11-propan-2-yl-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

5-(4-chlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3515426
(5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7101699
5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3481880
(5S)-5-(1,3-benzodioxol-5-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 7280278
[4-[(5S)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] benzoate
CID 26875192
(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282308
(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280245
5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3840221
(5R)-5-(3-ethoxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281559
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
(5R)-5-(4-methoxy-3-nitrophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280344
[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3761999

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7280316) is (5S)-5-(4-methylphenyl)-11-propan-2-yl-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)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1.
What is the InChIKey of (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is LWJORFUELOKRQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-11(2)22-9-8-14-15(10-22)24-19-16(14)18(23)20-17(21-19)13-6-4-12(3)5-7-13/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 341.48 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7280316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).