(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one

C18H20N2O3S — CID 70301935

IUPAC(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one
SMILESO=C1NS(=O)(=O)c2cccc3ccn(c23)CCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C18H20N2O3S/c21-18-15-12-14(15)6-3-1-2-4-10-20-11-9-13-7-5-8-16(17(13)20)24(22,23)19-18/h3,5-9,11,14-15H,1-2,4,10,12H2,(H,19,21)/b6-3-/t14-,15+/m1/s1
InChIKeyAJMOYYGQLVHZGI-IDQBRBTGSA-N
MW344.44 g/mol
LogP2.82
Rot. Bonds

About (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one

(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one (PubChem CID 70301935) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one.

Molecular Properties

Compound Name(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one
PubChem CID70301935
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one
SMILESO=C1NS(=O)(=O)c2cccc3ccn(c23)CCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C18H20N2O3S/c21-18-15-12-14(15)6-3-1-2-4-10-20-11-9-13-7-5-8-16(17(13)20)24(22,23)19-18/h3,5-9,11,14-15H,1-2,4,10,12H2,(H,19,21)/b6-3-/t14-,15+/m1/s1
InChIKeyAJMOYYGQLVHZGI-IDQBRBTGSA-N
XLogP2.82
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one?
The IUPAC name of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one (CID 70301935) is (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one.
What is the SMILES notation for (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one?
The canonical SMILES for (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one is O=C1NS(=O)(=O)c2cccc3ccn(c23)CCCC/C=C\[C@@H]2C[C@H]12.
What is the InChIKey of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one?
The InChIKey is AJMOYYGQLVHZGI-IDQBRBTGSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-18-15-12-14(15)6-3-1-2-4-10-20-11-9-13-7-5-8-16(17(13)20)24(22,23)19-18/h3,5-9,11,14-15H,1-2,4,10,12H2,(H,19,21)/b6-3-/t14-,15+/m1/s1.
What are the key properties of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one?
(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one has a molecular weight of 344.44 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one is sourced from PubChem (CID 70301935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).