5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one

C35H44N2O2S — CID 515415

IUPAC5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
SMILESC=CCN(CC=C)CCCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCCN(CC=C)CC=C)ccc1S2
InChIInChI=1S/C35H44N2O2S/c1-5-19-36(20-6-2)23-11-9-13-32(38)28-15-17-34-30(25-28)27-31-26-29(16-18-35(31)40-34)33(39)14-10-12-24-37(21-7-3)22-8-4/h5-8,15-18,25-26H,1-4,9-14,19-24,27H2
InChIKeyDCRHLFNFOYWGCV-UHFFFAOYSA-N
MW556.82 g/mol
LogP7.80
Rot. Bonds20

About 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one

5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one (PubChem CID 515415) has the molecular formula C35H44N2O2S and a molecular weight of 556.82 g/mol. Its IUPAC name is 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one.

Molecular Properties

Compound Name5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
PubChem CID515415
Molecular FormulaC35H44N2O2S
Molecular Weight556.82 g/mol
Exact Mass556.31
IUPAC Name5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
SMILESC=CCN(CC=C)CCCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCCN(CC=C)CC=C)ccc1S2
InChIInChI=1S/C35H44N2O2S/c1-5-19-36(20-6-2)23-11-9-13-32(38)28-15-17-34-30(25-28)27-31-26-29(16-18-35(31)40-34)33(39)14-10-12-24-37(21-7-3)22-8-4/h5-8,15-18,25-26H,1-4,9-14,19-24,27H2
InChIKeyDCRHLFNFOYWGCV-UHFFFAOYSA-N
XLogP7.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one 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-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
The IUPAC name of 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one (CID 515415) is 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one.
What is the SMILES notation for 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
The canonical SMILES for 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one is C=CCN(CC=C)CCCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCCN(CC=C)CC=C)ccc1S2.
What is the InChIKey of 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
The InChIKey is DCRHLFNFOYWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O2S/c1-5-19-36(20-6-2)23-11-9-13-32(38)28-15-17-34-30(25-28)27-31-26-29(16-18-35(31)40-34)33(39)14-10-12-24-37(21-7-3)22-8-4/h5-8,15-18,25-26H,1-4,9-14,19-24,27H2.
What are the key properties of 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one has a molecular weight of 556.82 g/mol, XLogP of 7.80, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one is sourced from PubChem (CID 515415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).