6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C30H25N5O3S — CID 71114098

IUPAC6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCCCCc1nc2nc3c4ccc5c6c(ccc(c(=O)n3c2nc1CCCC)c64)C(=O)N(c1cccs1)C5=O
InChIInChI=1S/C30H25N5O3S/c1-3-5-8-20-21(9-6-4-2)32-27-25(31-20)33-26-16-11-12-18-24-19(14-13-17(23(16)24)30(38)35(26)27)29(37)34(28(18)36)22-10-7-15-39-22/h7,10-15H,3-6,8-9H2,1-2H3
InChIKeyZQIFYPGMZWZKMZ-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.93
Rot. Bonds7

About 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 71114098) has the molecular formula C30H25N5O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID71114098
Molecular FormulaC30H25N5O3S
Molecular Weight535.63 g/mol
Exact Mass535.17
IUPAC Name6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCCCCc1nc2nc3c4ccc5c6c(ccc(c(=O)n3c2nc1CCCC)c64)C(=O)N(c1cccs1)C5=O
InChIInChI=1S/C30H25N5O3S/c1-3-5-8-20-21(9-6-4-2)32-27-25(31-20)33-26-16-11-12-18-24-19(14-13-17(23(16)24)30(38)35(26)27)29(37)34(28(18)36)22-10-7-15-39-22/h7,10-15H,3-6,8-9H2,1-2H3
InChIKeyZQIFYPGMZWZKMZ-UHFFFAOYSA-N
XLogP5.93
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione 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 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 71114098) is 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is CCCCc1nc2nc3c4ccc5c6c(ccc(c(=O)n3c2nc1CCCC)c64)C(=O)N(c1cccs1)C5=O.
What is the InChIKey of 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is ZQIFYPGMZWZKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3S/c1-3-5-8-20-21(9-6-4-2)32-27-25(31-20)33-26-16-11-12-18-24-19(14-13-17(23(16)24)30(38)35(26)27)29(37)34(28(18)36)22-10-7-15-39-22/h7,10-15H,3-6,8-9H2,1-2H3.
What are the key properties of 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 535.63 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibutyl-17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 71114098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).