17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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

C24H7F6N5O3S — CID 89286279

IUPAC17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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
SMILESO=C1c2ccc3c(=O)n4c5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C24H7F6N5O3S/c25-23(26,27)15-16(24(28,29)30)32-19-17(31-15)33-18-8-3-4-10-14-11(6-5-9(13(8)14)22(38)35(18)19)21(37)34(20(10)36)12-2-1-7-39-12/h1-7H
InChIKeyIVKAYYILMOIPBI-UHFFFAOYSA-N
MW559.41 g/mol
LogP5.28
Rot. Bonds1

About 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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

17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 89286279) has the molecular formula C24H7F6N5O3S and a molecular weight of 559.41 g/mol. Its IUPAC name is 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 Name17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 CID89286279
Molecular FormulaC24H7F6N5O3S
Molecular Weight559.41 g/mol
Exact Mass559.02
IUPAC Name17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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
SMILESO=C1c2ccc3c(=O)n4c5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C24H7F6N5O3S/c25-23(26,27)15-16(24(28,29)30)32-19-17(31-15)33-18-8-3-4-10-14-11(6-5-9(13(8)14)22(38)35(18)19)21(37)34(20(10)36)12-2-1-7-39-12/h1-7H
InChIKeyIVKAYYILMOIPBI-UHFFFAOYSA-N
XLogP5.28
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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

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Frequently Asked Questions

What is the IUPAC name of 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 89286279) is 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 O=C1c2ccc3c(=O)n4c5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 IVKAYYILMOIPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7F6N5O3S/c25-23(26,27)15-16(24(28,29)30)32-19-17(31-15)33-18-8-3-4-10-14-11(6-5-9(13(8)14)22(38)35(18)19)21(37)34(20(10)36)12-2-1-7-39-12/h1-7H.
What are the key properties of 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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?
17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 559.41 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-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 89286279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).