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

C25H25N3OS — CID 7275518

IUPAC(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESC/C(=C/c1ccccc1)[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1
InChIInChI=1S/C25H25N3OS/c1-17(14-18-8-4-2-5-9-18)23-26-24(29)22-20-12-13-28(15-19-10-6-3-7-11-19)16-21(20)30-25(22)27-23/h2-11,14,23,27H,12-13,15-16H2,1H3,(H,26,29)/b17-14-/t23-/m0/s1
InChIKeyZBSFCAUVBMSGLK-OKRNDORHSA-N
MW415.56 g/mol
LogP4.89
Rot. Bonds4

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

(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7275518) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7275518
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESC/C(=C/c1ccccc1)[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1
InChIInChI=1S/C25H25N3OS/c1-17(14-18-8-4-2-5-9-18)23-26-24(29)22-20-12-13-28(15-19-10-6-3-7-11-19)16-21(20)30-25(22)27-23/h2-11,14,23,27H,12-13,15-16H2,1H3,(H,26,29)/b17-14-/t23-/m0/s1
InChIKeyZBSFCAUVBMSGLK-OKRNDORHSA-N
XLogP4.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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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Launch Full Analysis

Related Compounds

(5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931420
5-(1-phenylprop-1-en-2-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 3272419
(2S,7R)-7-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276169
(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
7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3472798
(5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796495
(5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7013930
11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3833857
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
11-benzyl-5-(3-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3725944
(5R)-11-benzyl-5-(3,4-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796357
(5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 26874474

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7275518) is (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is C/C(=C/c1ccccc1)[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1.
What is the InChIKey of (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ZBSFCAUVBMSGLK-OKRNDORHSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17(14-18-8-4-2-5-9-18)23-26-24(29)22-20-12-13-28(15-19-10-6-3-7-11-19)16-21(20)30-25(22)27-23/h2-11,14,23,27H,12-13,15-16H2,1H3,(H,26,29)/b17-14-/t23-/m0/s1.
What are the key properties of (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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 415.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-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 7275518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).