33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione

C28H23N5O2S — CID 51352270

IUPAC33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21
InChIInChI=1S/C28H23N5O2S/c34-27-23-21-15-32(25-19(21)7-1-11-29-25)13-3-5-17-9-10-18(36-17)6-4-14-33-16-22(24(23)28(35)31-27)20-8-2-12-30-26(20)33/h1-2,7-12,15-16H,3-6,13-14H2,(H,31,34,35)
InChIKeyLOTNGDKDTCAIFT-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.59
Rot. Bonds

About 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione

33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione (PubChem CID 51352270) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione.

Molecular Properties

Compound Name33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
PubChem CID51352270
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC Name33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21
InChIInChI=1S/C28H23N5O2S/c34-27-23-21-15-32(25-19(21)7-1-11-29-25)13-3-5-17-9-10-18(36-17)6-4-14-33-16-22(24(23)28(35)31-27)20-8-2-12-30-26(20)33/h1-2,7-12,15-16H,3-6,13-14H2,(H,31,34,35)
InChIKeyLOTNGDKDTCAIFT-UHFFFAOYSA-N
XLogP4.59
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
The IUPAC name of 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione (CID 51352270) is 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione.
What is the SMILES notation for 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
The canonical SMILES for 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21.
What is the InChIKey of 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
The InChIKey is LOTNGDKDTCAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c34-27-23-21-15-32(25-19(21)7-1-11-29-25)13-3-5-17-9-10-18(36-17)6-4-14-33-16-22(24(23)28(35)31-27)20-8-2-12-30-26(20)33/h1-2,7-12,15-16H,3-6,13-14H2,(H,31,34,35).
What are the key properties of 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione?
33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione has a molecular weight of 493.59 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 33-thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione is sourced from PubChem (CID 51352270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).