N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C25H28N4O3S2 — CID 4817733

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC(C)(C#N)C(C)C)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C25H28N4O3S2/c1-5-32-17-11-9-16(10-12-17)29-23(31)21-18-7-6-8-19(18)34-22(21)27-24(29)33-13-20(30)28-25(4,14-26)15(2)3/h9-12,15H,5-8,13H2,1-4H3,(H,28,30)
InChIKeyAOCZDBCDKNBZBV-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.48
Rot. Bonds8

About N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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 4817733) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
PubChem CID4817733
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC(C)(C#N)C(C)C)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C25H28N4O3S2/c1-5-32-17-11-9-16(10-12-17)29-23(31)21-18-7-6-8-19(18)34-22(21)27-24(29)33-13-20(30)28-25(4,14-26)15(2)3/h9-12,15H,5-8,13H2,1-4H3,(H,28,30)
InChIKeyAOCZDBCDKNBZBV-UHFFFAOYSA-N
XLogP4.48
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817776
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2602157
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2577628
N-(4-butan-2-ylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3745207
2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135598874
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4054441
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817913
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 16536184
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2600926

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 4817733) is N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NC(C)(C#N)C(C)C)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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 AOCZDBCDKNBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-5-32-17-11-9-16(10-12-17)29-23(31)21-18-7-6-8-19(18)34-22(21)27-24(29)33-13-20(30)28-25(4,14-26)15(2)3/h9-12,15H,5-8,13H2,1-4H3,(H,28,30).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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 496.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-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 4817733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).