14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione

C16H18N4O4S — CID 86299073

IUPAC14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione
SMILESO=C1CCNC(=O)c2csc(n2)-c2ccnc(c2)OCCOCCN1
InChIInChI=1S/C16H18N4O4S/c21-13-2-4-19-15(22)12-10-25-16(20-12)11-1-3-18-14(9-11)24-8-7-23-6-5-17-13/h1,3,9-10H,2,4-8H2,(H,17,21)(H,19,22)
InChIKeyNRDCKRHEWVUHKA-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.85
Rot. Bonds

About 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione

14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione (PubChem CID 86299073) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione.

Molecular Properties

Compound Name14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione
PubChem CID86299073
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione
SMILESO=C1CCNC(=O)c2csc(n2)-c2ccnc(c2)OCCOCCN1
InChIInChI=1S/C16H18N4O4S/c21-13-2-4-19-15(22)12-10-25-16(20-12)11-1-3-18-14(9-11)24-8-7-23-6-5-17-13/h1,3,9-10H,2,4-8H2,(H,17,21)(H,19,22)
InChIKeyNRDCKRHEWVUHKA-UHFFFAOYSA-N
XLogP0.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione?
The IUPAC name of 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione (CID 86299073) is 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione.
What is the SMILES notation for 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione?
The canonical SMILES for 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione is O=C1CCNC(=O)c2csc(n2)-c2ccnc(c2)OCCOCCN1.
What is the InChIKey of 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione?
The InChIKey is NRDCKRHEWVUHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-13-2-4-19-15(22)12-10-25-16(20-12)11-1-3-18-14(9-11)24-8-7-23-6-5-17-13/h1,3,9-10H,2,4-8H2,(H,17,21)(H,19,22).
What are the key properties of 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione?
14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione has a molecular weight of 362.41 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,17-dioxa-3-thia-7,11,19,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-6,10-dione is sourced from PubChem (CID 86299073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).