methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate

C15H17N3O4S — CID 146099824

IUPACmethyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C15H17N3O4S/c1-8-11-13(20)17-9(2)18-15(11)23-12(8)14(21)16-7-5-4-6-10(19)22-3/h4,6H,5,7H2,1-3H3,(H,16,21)(H,17,18,20)/b6-4+
InChIKeyCTAZTMCPIZETFA-GQCTYLIASA-N
MW335.39 g/mol
LogP1.45
Rot. Bonds5

About methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate

methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate (PubChem CID 146099824) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate
PubChem CID146099824
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C15H17N3O4S/c1-8-11-13(20)17-9(2)18-15(11)23-12(8)14(21)16-7-5-4-6-10(19)22-3/h4,6H,5,7H2,1-3H3,(H,16,21)(H,17,18,20)/b6-4+
InChIKeyCTAZTMCPIZETFA-GQCTYLIASA-N
XLogP1.45
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084641
N-(2-methoxyphenyl)-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28867954
N-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084644
2-[(dimethylamino)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496691
2,5-dimethyl-N-(6-methylheptan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 53369634
2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42978314
ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
CID 4991098
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
CID 110496653
2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24552792
2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]hexanoic acid
CID 82032721

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate (CID 146099824) is methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)c1sc2nc(C)[nH]c(=O)c2c1C.
What is the InChIKey of methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate?
The InChIKey is CTAZTMCPIZETFA-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-8-11-13(20)17-9(2)18-15(11)23-12(8)14(21)16-7-5-4-6-10(19)22-3/h4,6H,5,7H2,1-3H3,(H,16,21)(H,17,18,20)/b6-4+.
What are the key properties of methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate?
methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate has a molecular weight of 335.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pent-2-enoate is sourced from PubChem (CID 146099824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).