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

C22H27N3O3S — CID 666860

About 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (PubChem CID 666860) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

• Compound Name: 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
• PubChem CID: 666860
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
• SMILES: O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3
• InChI: InChI=1S/C22H27N3O3S/c26-20-19-17-8-2-1-3-9-18(17)29-21(19)24(13-12-23-10-4-5-11-23)22(27)25(20)15-16-7-6-14-28-16/h6-7,14H,1-5,8-13,15H2
• InChIKey: WKFKCGKWWICLCM-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 60.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (CID 666860) is 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3.

What is the InChIKey of 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?

The InChIKey is WKFKCGKWWICLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-20-19-17-8-2-1-3-9-18(17)29-21(19)24(13-12-23-10-4-5-11-23)22(27)25(20)15-16-7-6-14-28-16/h6-7,14H,1-5,8-13,15H2.

What are the key properties of 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-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-pyrrolidin-1-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 413.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-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 666860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).