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

C22H9N5O3S — CID 71113741

IUPAC17-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
SMILESO=C1c2ccc3c(=O)n4c5nccnc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C22H9N5O3S/c28-20-12-4-3-10-15-11(22(30)27-18(10)25-17-19(27)24-8-7-23-17)5-6-13(16(12)15)21(29)26(20)14-2-1-9-31-14/h1-9H
InChIKeyUTBNCRZKZYGOFU-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.24
Rot. Bonds1

About 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

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 71113741) has the molecular formula C22H9N5O3S and a molecular weight of 423.41 g/mol. Its IUPAC name is 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 Name17-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 CID71113741
Molecular FormulaC22H9N5O3S
Molecular Weight423.41 g/mol
Exact Mass423.04
IUPAC Name17-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
SMILESO=C1c2ccc3c(=O)n4c5nccnc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C22H9N5O3S/c28-20-12-4-3-10-15-11(22(30)27-18(10)25-17-19(27)24-8-7-23-17)5-6-13(16(12)15)21(29)26(20)14-2-1-9-31-14/h1-9H
InChIKeyUTBNCRZKZYGOFU-UHFFFAOYSA-N
XLogP3.24
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 71113741) is 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 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 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 O=C1c2ccc3c(=O)n4c5nccnc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 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 UTBNCRZKZYGOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9N5O3S/c28-20-12-4-3-10-15-11(22(30)27-18(10)25-17-19(27)24-8-7-23-17)5-6-13(16(12)15)21(29)26(20)14-2-1-9-31-14/h1-9H.
What are the key properties of 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?
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 423.41 g/mol, XLogP of 3.24, 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-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 71113741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).