5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile

C32H33N5O2S — CID 59322648

IUPAC5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(N[C@H](COCc4ccccc4)c4ccccc4)c23)C1
InChIInChI=1S/C32H33N5O2S/c1-36(2)16-9-14-29(38)37-17-15-26-28(20-37)40-32-30(26)31(25(18-33)19-34-32)35-27(24-12-7-4-8-13-24)22-39-21-23-10-5-3-6-11-23/h3-14,19,27H,15-17,20-22H2,1-2H3,(H,34,35)/b14-9+/t27-/m1/s1
InChIKeyVKVOKFVEPKKFKS-WKMZLRSWSA-N
MW551.72 g/mol
LogP5.54
Rot. Bonds10

About 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile

5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile (PubChem CID 59322648) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile.

Molecular Properties

Compound Name5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
PubChem CID59322648
Molecular FormulaC32H33N5O2S
Molecular Weight551.72 g/mol
Exact Mass551.24
IUPAC Name5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(N[C@H](COCc4ccccc4)c4ccccc4)c23)C1
InChIInChI=1S/C32H33N5O2S/c1-36(2)16-9-14-29(38)37-17-15-26-28(20-37)40-32-30(26)31(25(18-33)19-34-32)35-27(24-12-7-4-8-13-24)22-39-21-23-10-5-3-6-11-23/h3-14,19,27H,15-17,20-22H2,1-2H3,(H,34,35)/b14-9+/t27-/m1/s1
InChIKeyVKVOKFVEPKKFKS-WKMZLRSWSA-N
XLogP5.54
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The IUPAC name of 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile (CID 59322648) is 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile.
What is the SMILES notation for 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The canonical SMILES for 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile is CN(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(N[C@H](COCc4ccccc4)c4ccccc4)c23)C1.
What is the InChIKey of 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The InChIKey is VKVOKFVEPKKFKS-WKMZLRSWSA-N. The full InChI is InChI=1S/C32H33N5O2S/c1-36(2)16-9-14-29(38)37-17-15-26-28(20-37)40-32-30(26)31(25(18-33)19-34-32)35-27(24-12-7-4-8-13-24)22-39-21-23-10-5-3-6-11-23/h3-14,19,27H,15-17,20-22H2,1-2H3,(H,34,35)/b14-9+/t27-/m1/s1.
What are the key properties of 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile has a molecular weight of 551.72 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(dimethylamino)but-2-enoyl]-13-[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile is sourced from PubChem (CID 59322648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).