4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

C22H27N3O4S — CID 667068

IUPAC4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESO=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIInChI=1S/C22H27N3O4S/c26-20-19-17-6-2-1-3-7-18(17)30-21(19)24(9-8-23-10-13-28-14-11-23)22(27)25(20)15-16-5-4-12-29-16/h4-5,12H,1-3,6-11,13-15H2
InChIKeyRODAEAGGDAGXJL-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.47
Rot. Bonds5

About 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (PubChem CID 667068) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
PubChem CID667068
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESO=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIInChI=1S/C22H27N3O4S/c26-20-19-17-6-2-1-3-7-18(17)30-21(19)24(9-8-23-10-13-28-14-11-23)22(27)25(20)15-16-5-4-12-29-16/h4-5,12H,1-3,6-11,13-15H2
InChIKeyRODAEAGGDAGXJL-UHFFFAOYSA-N
XLogP2.47
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (CID 667068) is 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is O=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3.
What is the InChIKey of 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The InChIKey is RODAEAGGDAGXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c26-20-19-17-6-2-1-3-7-18(17)30-21(19)24(9-8-23-10-13-28-14-11-23)22(27)25(20)15-16-5-4-12-29-16/h4-5,12H,1-3,6-11,13-15H2.
What are the key properties of 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione has a molecular weight of 429.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-6-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 667068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).