(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

C14H13NO2S2 — CID 698042

IUPAC(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESC[C@]12COc3ccccc3[C@@H]1c1sc(=O)[nH]c1SC2
InChIInChI=1S/C14H13NO2S2/c1-14-6-17-9-5-3-2-4-8(9)10(14)11-12(18-7-14)15-13(16)19-11/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-,14-/m1/s1
InChIKeyDPZASWAPDSYRFK-QMTHXVAHSA-N
MW291.40 g/mol
LogP3.07
Rot. Bonds

About (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (PubChem CID 698042) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.

Molecular Properties

Compound Name(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
PubChem CID698042
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Name(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESC[C@]12COc3ccccc3[C@@H]1c1sc(=O)[nH]c1SC2
InChIInChI=1S/C14H13NO2S2/c1-14-6-17-9-5-3-2-4-8(9)10(14)11-12(18-7-14)15-13(16)19-11/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-,14-/m1/s1
InChIKeyDPZASWAPDSYRFK-QMTHXVAHSA-N
XLogP3.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The IUPAC name of (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (CID 698042) is (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.
What is the SMILES notation for (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The canonical SMILES for (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is C[C@]12COc3ccccc3[C@@H]1c1sc(=O)[nH]c1SC2.
What is the InChIKey of (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The InChIKey is DPZASWAPDSYRFK-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H13NO2S2/c1-14-6-17-9-5-3-2-4-8(9)10(14)11-12(18-7-14)15-13(16)19-11/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-,14-/m1/s1.
What are the key properties of (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one has a molecular weight of 291.40 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is sourced from PubChem (CID 698042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).