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

C40H58N2O2S3 — CID 58401156

IUPAC3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C40H58N2O2S3/c1-8-13-16-17-18-21-41-39(43)34-27(7)46-38(35(34)40(41)44)33-25-32-37(47-33)36-31(22-26(6)45-36)42(32)30(23-28(11-4)19-14-9-2)24-29(12-5)20-15-10-3/h22,25,28-30H,8-21,23-24H2,1-7H3
InChIKeyCPWRQAZKJXMXSF-UHFFFAOYSA-N
MW695.12 g/mol
LogP13.58
Rot. Bonds20

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

3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 58401156) has the molecular formula C40H58N2O2S3 and a molecular weight of 695.12 g/mol. Its IUPAC name is 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID58401156
Molecular FormulaC40H58N2O2S3
Molecular Weight695.12 g/mol
Exact Mass694.37
IUPAC Name3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C40H58N2O2S3/c1-8-13-16-17-18-21-41-39(43)34-27(7)46-38(35(34)40(41)44)33-25-32-37(47-33)36-31(22-26(6)45-36)42(32)30(23-28(11-4)19-14-9-2)24-29(12-5)20-15-10-3/h22,25,28-30H,8-21,23-24H2,1-7H3
InChIKeyCPWRQAZKJXMXSF-UHFFFAOYSA-N
XLogP13.58
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 513.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione (CID 58401156) is 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.
What is the InChIKey of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is CPWRQAZKJXMXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O2S3/c1-8-13-16-17-18-21-41-39(43)34-27(7)46-38(35(34)40(41)44)33-25-32-37(47-33)36-31(22-26(6)45-36)42(32)30(23-28(11-4)19-14-9-2)24-29(12-5)20-15-10-3/h22,25,28-30H,8-21,23-24H2,1-7H3.
What are the key properties of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione?
3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 695.12 g/mol, XLogP of 13.58, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-heptyl-1-methylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58401156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).