17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione

C19H18N4O4S — CID 158395353

IUPAC17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn[nH]c2C(=O)CCCOCCOc2cccc(c2)-c2nc1cs2
InChIInChI=1S/C19H18N4O4S/c24-16-5-2-6-26-7-8-27-13-4-1-3-12(9-13)19-22-15(11-28-19)18(25)21-14-10-20-23-17(14)16/h1,3-4,9-11H,2,5-8H2,(H,20,23)(H,21,25)
InChIKeyYSCZINXSBUTOGG-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.16
Rot. Bonds

About 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione

17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (PubChem CID 158395353) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
PubChem CID158395353
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn[nH]c2C(=O)CCCOCCOc2cccc(c2)-c2nc1cs2
InChIInChI=1S/C19H18N4O4S/c24-16-5-2-6-26-7-8-27-13-4-1-3-12(9-13)19-22-15(11-28-19)18(25)21-14-10-20-23-17(14)16/h1,3-4,9-11H,2,5-8H2,(H,20,23)(H,21,25)
InChIKeyYSCZINXSBUTOGG-UHFFFAOYSA-N
XLogP3.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
The IUPAC name of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (CID 158395353) is 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione.
What is the SMILES notation for 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
The canonical SMILES for 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione is O=C1Nc2cn[nH]c2C(=O)CCCOCCOc2cccc(c2)-c2nc1cs2.
What is the InChIKey of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
The InChIKey is YSCZINXSBUTOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c24-16-5-2-6-26-7-8-27-13-4-1-3-12(9-13)19-22-15(11-28-19)18(25)21-14-10-20-23-17(14)16/h1,3-4,9-11H,2,5-8H2,(H,20,23)(H,21,25).
What are the key properties of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione has a molecular weight of 398.44 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione is sourced from PubChem (CID 158395353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).