(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C14H14N2O4S — CID 44511117

IUPAC(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESO=C1CSC2=NC3(CO)Oc4ccccc4[C@H]([C@H]3CO)N12
InChIInChI=1S/C14H14N2O4S/c17-5-9-12-8-3-1-2-4-10(8)20-14(9,7-18)15-13-16(12)11(19)6-21-13/h1-4,9,12,17-18H,5-7H2/t9-,12-,14?/m1/s1
InChIKeyWALYQZNCUAUDJE-CWCJDUIQSA-N
MW306.34 g/mol
LogP0.36
Rot. Bonds2

About (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 44511117) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID44511117
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESO=C1CSC2=NC3(CO)Oc4ccccc4[C@H]([C@H]3CO)N12
InChIInChI=1S/C14H14N2O4S/c17-5-9-12-8-3-1-2-4-10(8)20-14(9,7-18)15-13-16(12)11(19)6-21-13/h1-4,9,12,17-18H,5-7H2/t9-,12-,14?/m1/s1
InChIKeyWALYQZNCUAUDJE-CWCJDUIQSA-N
XLogP0.36
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 44511117) is (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is O=C1CSC2=NC3(CO)Oc4ccccc4[C@H]([C@H]3CO)N12.
What is the InChIKey of (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is WALYQZNCUAUDJE-CWCJDUIQSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-5-9-12-8-3-1-2-4-10(8)20-14(9,7-18)15-13-16(12)11(19)6-21-13/h1-4,9,12,17-18H,5-7H2/t9-,12-,14?/m1/s1.
What are the key properties of (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 306.34 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 44511117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).