(4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one

C15H13N3O4S2 — CID 7298349

IUPAC(4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one
SMILESCOc1ccc2[nH]c3c(=O)n4c(nc3c2c1)S[C@H]1CS(=O)(=O)C[C@@H]14
InChIInChI=1S/C15H13N3O4S2/c1-22-7-2-3-9-8(4-7)12-13(16-9)14(19)18-10-5-24(20,21)6-11(10)23-15(18)17-12/h2-4,10-11,16H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyHGRQOINXIAPQCS-QWRGUYRKSA-N
MW363.42 g/mol
LogP1.33
Rot. Bonds1

About (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one

(4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one (PubChem CID 7298349) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one.

Molecular Properties

Compound Name(4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one
PubChem CID7298349
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Name(4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one
SMILESCOc1ccc2[nH]c3c(=O)n4c(nc3c2c1)S[C@H]1CS(=O)(=O)C[C@@H]14
InChIInChI=1S/C15H13N3O4S2/c1-22-7-2-3-9-8(4-7)12-13(16-9)14(19)18-10-5-24(20,21)6-11(10)23-15(18)17-12/h2-4,10-11,16H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyHGRQOINXIAPQCS-QWRGUYRKSA-N
XLogP1.33
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one?
The IUPAC name of (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one (CID 7298349) is (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one.
What is the SMILES notation for (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one?
The canonical SMILES for (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one is COc1ccc2[nH]c3c(=O)n4c(nc3c2c1)S[C@H]1CS(=O)(=O)C[C@@H]14.
What is the InChIKey of (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one?
The InChIKey is HGRQOINXIAPQCS-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-22-7-2-3-9-8(4-7)12-13(16-9)14(19)18-10-5-24(20,21)6-11(10)23-15(18)17-12/h2-4,10-11,16H,5-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one?
(4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one has a molecular weight of 363.42 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-15-methoxy-6,6-dioxo-6λ6,9-dithia-3,11,19-triazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),10,13(18),14,16-pentaen-2-one is sourced from PubChem (CID 7298349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).