N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C20H21N3O3S2 — CID 1291048

IUPACN-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESC=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H21N3O3S2/c1-12(2)10-23-19(25)17-14-6-3-7-15(14)28-18(17)22-20(23)27-11-16(24)21-9-13-5-4-8-26-13/h4-5,8H,1,3,6-7,9-11H2,2H3,(H,21,24)
InChIKeyHOZCTYSYMGCHKW-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.52
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 1291048) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
PubChem CID1291048
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESC=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H21N3O3S2/c1-12(2)10-23-19(25)17-14-6-3-7-15(14)28-18(17)22-20(23)27-11-16(24)21-9-13-5-4-8-26-13/h4-5,8H,1,3,6-7,9-11H2,2H3,(H,21,24)
InChIKeyHOZCTYSYMGCHKW-UHFFFAOYSA-N
XLogP3.52
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 1291048) is N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The InChIKey is HOZCTYSYMGCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12(2)10-23-19(25)17-14-6-3-7-15(14)28-18(17)22-20(23)27-11-16(24)21-9-13-5-4-8-26-13/h4-5,8H,1,3,6-7,9-11H2,2H3,(H,21,24).
What are the key properties of N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 1291048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).