[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

C21H18N4O3S2 — CID 24669968

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H18N4O3S2/c1-13-18(20(29-2)25-19(23-13)16-4-3-11-30-16)21(27)28-12-17(26)24-15-7-5-14(6-8-15)9-10-22/h3-8,11H,9,12H2,1-2H3,(H,24,26)
InChIKeyPAZOKABUTQVZCB-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.10
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 24669968) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID24669968
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H18N4O3S2/c1-13-18(20(29-2)25-19(23-13)16-4-3-11-30-16)21(27)28-12-17(26)24-15-7-5-14(6-8-15)9-10-22/h3-8,11H,9,12H2,1-2H3,(H,24,26)
InChIKeyPAZOKABUTQVZCB-UHFFFAOYSA-N
XLogP4.10
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543137
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543145
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543147
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8940274
[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 43047019
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652666
4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652638
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7628098

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (CID 24669968) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is CSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is PAZOKABUTQVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-18(20(29-2)25-19(23-13)16-4-3-11-30-16)21(27)28-12-17(26)24-15-7-5-14(6-8-15)9-10-22/h3-8,11H,9,12H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 24669968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).