ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C21H23N5O4S2 — CID 2914724

IUPACethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)Sc2nc(=O)cc(N)n2-c2ccccc2)nc1C
InChIInChI=1S/C21H23N5O4S2/c1-4-14(18(28)25-20-23-12(3)17(32-20)19(29)30-5-2)31-21-24-16(27)11-15(22)26(21)13-9-7-6-8-10-13/h6-11,14H,4-5,22H2,1-3H3,(H,23,25,28)
InChIKeyBCFBQVQYSNWYTG-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.27
Rot. Bonds8

About ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2914724) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2914724
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Nameethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)Sc2nc(=O)cc(N)n2-c2ccccc2)nc1C
InChIInChI=1S/C21H23N5O4S2/c1-4-14(18(28)25-20-23-12(3)17(32-20)19(29)30-5-2)31-21-24-16(27)11-15(22)26(21)13-9-7-6-8-10-13/h6-11,14H,4-5,22H2,1-3H3,(H,23,25,28)
InChIKeyBCFBQVQYSNWYTG-UHFFFAOYSA-N
XLogP3.27
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 2915989
ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
CID 6410355
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23998108
ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41155100
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 95395733
ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7248184
ethyl 4-methyl-2-[[(2R)-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 71827680
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2914724) is ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(CC)Sc2nc(=O)cc(N)n2-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BCFBQVQYSNWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-4-14(18(28)25-20-23-12(3)17(32-20)19(29)30-5-2)31-21-24-16(27)11-15(22)26(21)13-9-7-6-8-10-13/h6-11,14H,4-5,22H2,1-3H3,(H,23,25,28).
What are the key properties of ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2914724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).