12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

C20H22N2O5S — CID 167206676

IUPAC12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESCC(C)(O)C#Cc1cc2c(s1)-c1cc(OC[C@@H]3COCCO3)nc(=O)n1CC2
InChIInChI=1S/C20H22N2O5S/c1-20(2,24)5-3-15-9-13-4-6-22-16(18(13)28-15)10-17(21-19(22)23)27-12-14-11-25-7-8-26-14/h9-10,14,24H,4,6-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyCBBQWOGNWAQFAN-AWEZNQCLSA-N
MW402.47 g/mol
LogP1.44
Rot. Bonds3

About 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (PubChem CID 167206676) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.

Molecular Properties

Compound Name12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
PubChem CID167206676
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESCC(C)(O)C#Cc1cc2c(s1)-c1cc(OC[C@@H]3COCCO3)nc(=O)n1CC2
InChIInChI=1S/C20H22N2O5S/c1-20(2,24)5-3-15-9-13-4-6-22-16(18(13)28-15)10-17(21-19(22)23)27-12-14-11-25-7-8-26-14/h9-10,14,24H,4,6-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyCBBQWOGNWAQFAN-AWEZNQCLSA-N
XLogP1.44
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The IUPAC name of 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (CID 167206676) is 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.
What is the SMILES notation for 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The canonical SMILES for 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is CC(C)(O)C#Cc1cc2c(s1)-c1cc(OC[C@@H]3COCCO3)nc(=O)n1CC2.
What is the InChIKey of 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The InChIKey is CBBQWOGNWAQFAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-20(2,24)5-3-15-9-13-4-6-22-16(18(13)28-15)10-17(21-19(22)23)27-12-14-11-25-7-8-26-14/h9-10,14,24H,4,6-8,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one has a molecular weight of 402.47 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is sourced from PubChem (CID 167206676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).