11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione

C22H20N4O2S2 — CID 25146598

IUPAC11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione
SMILESO=C1Nc2ccc(cc2)NC(=O)Nc2ccccc2SCCSc2ccccc2N1
InChIInChI=1S/C22H20N4O2S2/c27-21-23-15-9-11-16(12-10-15)24-22(28)26-18-6-2-4-8-20(18)30-14-13-29-19-7-3-1-5-17(19)25-21/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyPRTBGBHWYVRNJD-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.17
Rot. Bonds

About 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione

11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione (PubChem CID 25146598) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione.

Molecular Properties

Compound Name11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione
PubChem CID25146598
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione
SMILESO=C1Nc2ccc(cc2)NC(=O)Nc2ccccc2SCCSc2ccccc2N1
InChIInChI=1S/C22H20N4O2S2/c27-21-23-15-9-11-16(12-10-15)24-22(28)26-18-6-2-4-8-20(18)30-14-13-29-19-7-3-1-5-17(19)25-21/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyPRTBGBHWYVRNJD-UHFFFAOYSA-N
XLogP6.17
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione?
The IUPAC name of 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione (CID 25146598) is 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione.
What is the SMILES notation for 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione?
The canonical SMILES for 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione is O=C1Nc2ccc(cc2)NC(=O)Nc2ccccc2SCCSc2ccccc2N1.
What is the InChIKey of 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione?
The InChIKey is PRTBGBHWYVRNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-21-23-15-9-11-16(12-10-15)24-22(28)26-18-6-2-4-8-20(18)30-14-13-29-19-7-3-1-5-17(19)25-21/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione?
11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione has a molecular weight of 436.56 g/mol, XLogP of 6.17, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione is sourced from PubChem (CID 25146598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).