(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one

C18H24N2O4S — CID 70299655

IUPAC(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
SMILESCOc1cccc2c1S(=O)(=O)NC(=O)[C@H]1C[C@H]1/C=C\CCCCCN2
InChIInChI=1S/C18H24N2O4S/c1-24-16-10-7-9-15-17(16)25(22,23)20-18(21)14-12-13(14)8-5-3-2-4-6-11-19-15/h5,7-10,13-14,19H,2-4,6,11-12H2,1H3,(H,20,21)/b8-5-/t13-,14+/m1/s1
InChIKeyNWANSOZMDMSOIE-GMOCCLDISA-N
MW364.47 g/mol
LogP2.68
Rot. Bonds1

About (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one

(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one (PubChem CID 70299655) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one.

Molecular Properties

Compound Name(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
PubChem CID70299655
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
SMILESCOc1cccc2c1S(=O)(=O)NC(=O)[C@H]1C[C@H]1/C=C\CCCCCN2
InChIInChI=1S/C18H24N2O4S/c1-24-16-10-7-9-15-17(16)25(22,23)20-18(21)14-12-13(14)8-5-3-2-4-6-11-19-15/h5,7-10,13-14,19H,2-4,6,11-12H2,1H3,(H,20,21)/b8-5-/t13-,14+/m1/s1
InChIKeyNWANSOZMDMSOIE-GMOCCLDISA-N
XLogP2.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
The IUPAC name of (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one (CID 70299655) is (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one.
What is the SMILES notation for (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
The canonical SMILES for (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one is COc1cccc2c1S(=O)(=O)NC(=O)[C@H]1C[C@H]1/C=C\CCCCCN2.
What is the InChIKey of (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
The InChIKey is NWANSOZMDMSOIE-GMOCCLDISA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-24-16-10-7-9-15-17(16)25(22,23)20-18(21)14-12-13(14)8-5-3-2-4-6-11-19-15/h5,7-10,13-14,19H,2-4,6,11-12H2,1H3,(H,20,21)/b8-5-/t13-,14+/m1/s1.
What are the key properties of (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one has a molecular weight of 364.47 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one is sourced from PubChem (CID 70299655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).