2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide

C19H21N5O4S — CID 53199588

IUPAC2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1nc2n(Cc3ccco3)c(=O)c3sccc3n2c1=O
InChIInChI=1S/C19H21N5O4S/c1-12(2)5-7-20-15(25)11-23-19(27)24-14-6-9-29-16(14)17(26)22(18(24)21-23)10-13-4-3-8-28-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,20,25)
InChIKeyDKUUQMVXXINNEA-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.68
Rot. Bonds7

About 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide

2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide (PubChem CID 53199588) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide
PubChem CID53199588
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1nc2n(Cc3ccco3)c(=O)c3sccc3n2c1=O
InChIInChI=1S/C19H21N5O4S/c1-12(2)5-7-20-15(25)11-23-19(27)24-14-6-9-29-16(14)17(26)22(18(24)21-23)10-13-4-3-8-28-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,20,25)
InChIKeyDKUUQMVXXINNEA-UHFFFAOYSA-N
XLogP1.68
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199227
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53043363
N-(2-fluorophenyl)-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199595
N-(4-butylphenyl)-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199614
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
CID 53199261
N-[(2S)-butan-2-yl]-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113563
N-(2-fluorophenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199278
N-tert-butyl-2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199516
2-[(8-benzyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 50785109
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302
N-(4-chlorophenyl)-2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199500
N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785036

Frequently Asked Questions

What is the IUPAC name of 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide (CID 53199588) is 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cn1nc2n(Cc3ccco3)c(=O)c3sccc3n2c1=O.
What is the InChIKey of 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is DKUUQMVXXINNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12(2)5-7-20-15(25)11-23-19(27)24-14-6-9-29-16(14)17(26)22(18(24)21-23)10-13-4-3-8-28-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,20,25).
What are the key properties of 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide?
2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 415.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 53199588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).