ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate

C17H17N5O3S2 — CID 90506303

IUPACethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1csc(Nc2nc(C)cc(C)n2)n1
InChIInChI=1S/C17H17N5O3S2/c1-4-25-15(24)11-5-6-26-14(11)21-13(23)12-8-27-17(20-12)22-16-18-9(2)7-10(3)19-16/h5-8H,4H2,1-3H3,(H,21,23)(H,18,19,20,22)
InChIKeyCMWNZBFQNWYIJR-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.78
Rot. Bonds6

About ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 90506303) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID90506303
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1csc(Nc2nc(C)cc(C)n2)n1
InChIInChI=1S/C17H17N5O3S2/c1-4-25-15(24)11-5-6-26-14(11)21-13(23)12-8-27-17(20-12)22-16-18-9(2)7-10(3)19-16/h5-8H,4H2,1-3H3,(H,21,23)(H,18,19,20,22)
InChIKeyCMWNZBFQNWYIJR-UHFFFAOYSA-N
XLogP3.78
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506182
ethyl 2-[(3,5-dichlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166980
N-(4-acetylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506196
ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
N-(2,3-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506209
N-[3-(difluoromethoxy)phenyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506292
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 90506222
ethyl 2-(1-benzofuran-2-carbonylamino)thiophene-3-carboxylate
CID 8718221
N-(2,5-dimethoxyphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506217
ethyl 2-[(3-chlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166979
ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 43167895
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
CID 115571598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate (CID 90506303) is ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)c1csc(Nc2nc(C)cc(C)n2)n1.
What is the InChIKey of ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is CMWNZBFQNWYIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-4-25-15(24)11-5-6-26-14(11)21-13(23)12-8-27-17(20-12)22-16-18-9(2)7-10(3)19-16/h5-8H,4H2,1-3H3,(H,21,23)(H,18,19,20,22).
What are the key properties of ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 90506303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).