7,17-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 73052317

IUPAC7,17-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
SMILESNc1ccc2c(=O)c3c(sc4c(=O)c5cc(N)ccc5c(=O)c43)c(=O)c2c1
InChIInChI=1S/C20H10N2O4S/c21-7-1-3-9-11(5-7)17(25)19-13(15(9)23)14-16(24)10-4-2-8(22)6-12(10)18(26)20(14)27-19/h1-6H,21-22H2
InChIKeyOCTGVUUULABJTN-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.84
Rot. Bonds

About 7,17-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

7,17-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 73052317) has the molecular formula C20H10N2O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is 7,17-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 Name7,17-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 CID73052317
Molecular FormulaC20H10N2O4S
Molecular Weight374.38 g/mol
Exact Mass374.04
IUPAC Name7,17-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
SMILESNc1ccc2c(=O)c3c(sc4c(=O)c5cc(N)ccc5c(=O)c43)c(=O)c2c1
InChIInChI=1S/C20H10N2O4S/c21-7-1-3-9-11(5-7)17(25)19-13(15(9)23)14-16(24)10-4-2-8(22)6-12(10)18(26)20(14)27-19/h1-6H,21-22H2
InChIKeyOCTGVUUULABJTN-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 7,17-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 7,17-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 73052317) is 7,17-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 7,17-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 7,17-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 Nc1ccc2c(=O)c3c(sc4c(=O)c5cc(N)ccc5c(=O)c43)c(=O)c2c1.
What is the InChIKey of 7,17-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 OCTGVUUULABJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O4S/c21-7-1-3-9-11(5-7)17(25)19-13(15(9)23)14-16(24)10-4-2-8(22)6-12(10)18(26)20(14)27-19/h1-6H,21-22H2.
What are the key properties of 7,17-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?
7,17-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 7,17-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 73052317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).