(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

C28H26N6O3S — CID 98214086

IUPAC(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCOc1ccccc1[C@H]1[C@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S
InChIInChI=1S/C28H26N6O3S/c1-35-23-9-3-2-8-22(23)24-27(14-29)16-32(12-20-6-4-10-36-20)17-28(24,15-30)26(38)34-19-33(18-31-25(27)34)13-21-7-5-11-37-21/h2-11,24H,12-13,16-19H2,1H3/t24-,27+,28+/m1/s1
InChIKeyMCDIRFIZOXXFAR-KGPYPHOUSA-N
MW526.62 g/mol
LogP3.97
Rot. Bonds6

About (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (PubChem CID 98214086) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

Molecular Properties

Compound Name(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
PubChem CID98214086
Molecular FormulaC28H26N6O3S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Name(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCOc1ccccc1[C@H]1[C@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S
InChIInChI=1S/C28H26N6O3S/c1-35-23-9-3-2-8-22(23)24-27(14-29)16-32(12-20-6-4-10-36-20)17-28(24,15-30)26(38)34-19-33(18-31-25(27)34)13-21-7-5-11-37-21/h2-11,24H,12-13,16-19H2,1H3/t24-,27+,28+/m1/s1
InChIKeyMCDIRFIZOXXFAR-KGPYPHOUSA-N
XLogP3.97
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile with MolForge

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Related Compounds

(1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98451553
13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 44615743
(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98368232
3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4894224
1'-(furan-2-ylmethyl)-1-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]
CID 134077739
3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
CID 23760892
3-amino-1-(furan-2-ylmethyl)pyrrolidine-3-carbonitrile
CID 117012947
4-(furan-2-ylmethyl)-9-(4-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190715
N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)cyclobutan-1-amine
CID 43632427
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3798708
1-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 771936
(9R)-4-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 92649790

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The IUPAC name of (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (CID 98214086) is (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.
What is the SMILES notation for (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The canonical SMILES for (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is COc1ccccc1[C@H]1[C@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S.
What is the InChIKey of (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The InChIKey is MCDIRFIZOXXFAR-KGPYPHOUSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-35-23-9-3-2-8-22(23)24-27(14-29)16-32(12-20-6-4-10-36-20)17-28(24,15-30)26(38)34-19-33(18-31-25(27)34)13-21-7-5-11-37-21/h2-11,24H,12-13,16-19H2,1H3/t24-,27+,28+/m1/s1.
What are the key properties of (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile has a molecular weight of 526.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is sourced from PubChem (CID 98214086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).