N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

C21H21N5O2S2 — CID 78903153

IUPACN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)N(CCC#N)c3cccc(C)c3C)cnc21
InChIInChI=1S/C21H21N5O2S2/c1-4-10-26-19-18(30-21(26)29)20(28)24(13-23-19)12-17(27)25(11-6-9-22)16-8-5-7-14(2)15(16)3/h4-5,7-8,13H,1,6,10-12H2,2-3H3
InChIKeyGIXMFAPYHFAFCA-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.74
Rot. Bonds7

About N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 78903153) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID78903153
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)N(CCC#N)c3cccc(C)c3C)cnc21
InChIInChI=1S/C21H21N5O2S2/c1-4-10-26-19-18(30-21(26)29)20(28)24(13-23-19)12-17(27)25(11-6-9-22)16-8-5-7-14(2)15(16)3/h4-5,7-8,13H,1,6,10-12H2,2-3H3
InChIKeyGIXMFAPYHFAFCA-UHFFFAOYSA-N
XLogP3.74
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 78903153) is N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is C=CCn1c(=S)sc2c(=O)n(CC(=O)N(CCC#N)c3cccc(C)c3C)cnc21.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is GIXMFAPYHFAFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-4-10-26-19-18(30-21(26)29)20(28)24(13-23-19)12-17(27)25(11-6-9-22)16-8-5-7-14(2)15(16)3/h4-5,7-8,13H,1,6,10-12H2,2-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 439.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 78903153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).