7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione

C20H12F3N3O4S — CID 87718842

IUPAC7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione
SMILESFC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cncnc32)o1
InChIInChI=1S/C20H12F3N3O4S/c21-20(22,23)16-2-1-10(30-16)6-26-17-12(5-24-8-25-17)19(18(26)31)7-27-13-4-15-14(3-11(13)19)28-9-29-15/h1-5,8H,6-7,9H2
InChIKeyYGIDGILEPNTLSO-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.84
Rot. Bonds2

About 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione

7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione (PubChem CID 87718842) has the molecular formula C20H12F3N3O4S and a molecular weight of 447.39 g/mol. Its IUPAC name is 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione.

Molecular Properties

Compound Name7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione
PubChem CID87718842
Molecular FormulaC20H12F3N3O4S
Molecular Weight447.39 g/mol
Exact Mass447.05
IUPAC Name7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione
SMILESFC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cncnc32)o1
InChIInChI=1S/C20H12F3N3O4S/c21-20(22,23)16-2-1-10(30-16)6-26-17-12(5-24-8-25-17)19(18(26)31)7-27-13-4-15-14(3-11(13)19)28-9-29-15/h1-5,8H,6-7,9H2
InChIKeyYGIDGILEPNTLSO-UHFFFAOYSA-N
XLogP3.84
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione with MolForge

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Related Compounds

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
4'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263526
6-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydro-[1,4]dioxino[2,3-f]indole-8,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-7-one
CID 59352361
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide
CID 91303354
10'-[(2-chloro-1,3-oxazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,9'-acridine]
CID 25224786
5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 58872541
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[4,6,10-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-12,3'-[1,2]thiazolo[3,4-b]pyridine] 2'-oxide
CID 91150622
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[4,6,10-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-12,3'-[1,2]thiazolo[3,4-b]pyridine] 2',2'-dioxide
CID 69164791
6-fluoro-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352139
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 123841269
3-hydroxy-3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 68710369
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425

Frequently Asked Questions

What is the IUPAC name of 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione?
The IUPAC name of 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione (CID 87718842) is 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione.
What is the SMILES notation for 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione?
The canonical SMILES for 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione is FC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cncnc32)o1.
What is the InChIKey of 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione?
The InChIKey is YGIDGILEPNTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O4S/c21-20(22,23)16-2-1-10(30-16)6-26-17-12(5-24-8-25-17)19(18(26)31)7-27-13-4-15-14(3-11(13)19)28-9-29-15/h1-5,8H,6-7,9H2.
What are the key properties of 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione?
7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione has a molecular weight of 447.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione is sourced from PubChem (CID 87718842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).