5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone

C20H10N2O4S — CID 118099371

IUPAC5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
SMILESNc1cccc2c(=O)c3c(sc4c(=O)c5cccc(N)c5c(=O)c43)c(=O)c12
InChIInChI=1S/C20H10N2O4S/c21-9-5-2-4-8-11(9)17(25)14-13-15(23)7-3-1-6-10(22)12(7)18(26)20(13)27-19(14)16(8)24/h1-6H,21-22H2
InChIKeyMYOPBSQHVWQXFF-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.84
Rot. Bonds

About 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone

5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone (PubChem CID 118099371) has the molecular formula C20H10N2O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone.

Molecular Properties

Compound Name5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
PubChem CID118099371
Molecular FormulaC20H10N2O4S
Molecular Weight374.38 g/mol
Exact Mass374.04
IUPAC Name5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
SMILESNc1cccc2c(=O)c3c(sc4c(=O)c5cccc(N)c5c(=O)c43)c(=O)c12
InChIInChI=1S/C20H10N2O4S/c21-9-5-2-4-8-11(9)17(25)14-13-15(23)7-3-1-6-10(22)12(7)18(26)20(13)27-19(14)16(8)24/h1-6H,21-22H2
InChIKeyMYOPBSQHVWQXFF-UHFFFAOYSA-N
XLogP1.84
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
The IUPAC name of 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone (CID 118099371) is 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone.
What is the SMILES notation for 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
The canonical SMILES for 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone is Nc1cccc2c(=O)c3c(sc4c(=O)c5cccc(N)c5c(=O)c43)c(=O)c12.
What is the InChIKey of 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
The InChIKey is MYOPBSQHVWQXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O4S/c21-9-5-2-4-8-11(9)17(25)14-13-15(23)7-3-1-6-10(22)12(7)18(26)20(13)27-19(14)16(8)24/h1-6H,21-22H2.
What are the key properties of 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone has a molecular weight of 374.38 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone is sourced from PubChem (CID 118099371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).