3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

C41H60N2O2S3 — CID 71273454

IUPAC3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)sc2c2sc(-c3sc(C)c4c3C(=O)N(CCCCCCCC)C4=O)cc21
InChIInChI=1S/C41H60N2O2S3/c1-6-9-12-15-18-21-24-31(25-22-19-16-13-10-7-2)43-32-27-29(4)46-37(32)38-33(43)28-34(48-38)39-36-35(30(5)47-39)40(44)42(41(36)45)26-23-20-17-14-11-8-3/h27-28,31H,6-26H2,1-5H3
InChIKeyUSCZXEMTCUDNQN-UHFFFAOYSA-N
MW709.14 g/mol
LogP14.26
Rot. Bonds23

About 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 71273454) has the molecular formula C41H60N2O2S3 and a molecular weight of 709.14 g/mol. Its IUPAC name is 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID71273454
Molecular FormulaC41H60N2O2S3
Molecular Weight709.14 g/mol
Exact Mass708.38
IUPAC Name3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)sc2c2sc(-c3sc(C)c4c3C(=O)N(CCCCCCCC)C4=O)cc21
InChIInChI=1S/C41H60N2O2S3/c1-6-9-12-15-18-21-24-31(25-22-19-16-13-10-7-2)43-32-27-29(4)46-37(32)38-33(43)28-34(48-38)39-36-35(30(5)47-39)40(44)42(41(36)45)26-23-20-17-14-11-8-3/h27-28,31H,6-26H2,1-5H3
InChIKeyUSCZXEMTCUDNQN-UHFFFAOYSA-N
XLogP14.26
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.14
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione 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 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 71273454) is 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCC(CCCCCCCC)n1c2cc(C)sc2c2sc(-c3sc(C)c4c3C(=O)N(CCCCCCCC)C4=O)cc21.
What is the InChIKey of 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is USCZXEMTCUDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N2O2S3/c1-6-9-12-15-18-21-24-31(25-22-19-16-13-10-7-2)43-32-27-29(4)46-37(32)38-33(43)28-34(48-38)39-36-35(30(5)47-39)40(44)42(41(36)45)26-23-20-17-14-11-8-3/h27-28,31H,6-26H2,1-5H3.
What are the key properties of 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 709.14 g/mol, XLogP of 14.26, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 71273454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).