methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate

C20H20N4O3S — CID 53190142

IUPACmethyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nc(N3CCCC3)c3c(C)scc3n2)c1
InChIInChI=1S/C20H20N4O3S/c1-12-16-15(11-28-12)22-17(23-18(16)24-8-3-4-9-24)19(25)21-14-7-5-6-13(10-14)20(26)27-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,21,25)
InChIKeySEADOXUSUDOASA-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.64
Rot. Bonds4

About methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate

methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate (PubChem CID 53190142) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate
PubChem CID53190142
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nc(N3CCCC3)c3c(C)scc3n2)c1
InChIInChI=1S/C20H20N4O3S/c1-12-16-15(11-28-12)22-17(23-18(16)24-8-3-4-9-24)19(25)21-14-7-5-6-13(10-14)20(26)27-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,21,25)
InChIKeySEADOXUSUDOASA-UHFFFAOYSA-N
XLogP3.64
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

5-methyl-N-(2-methylphenyl)-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190129
5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190153
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014
methyl 3-[(5-piperidin-1-ylpyrazine-2-carbonyl)amino]benzoate
CID 109274586
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-[[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]amino]benzoate
CID 110387417
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-[(2,5-dimethylthiophene-3-carbonyl)amino]benzoate
CID 17417091
methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 110694272
N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829657

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate (CID 53190142) is methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2nc(N3CCCC3)c3c(C)scc3n2)c1.
What is the InChIKey of methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
The InChIKey is SEADOXUSUDOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-16-15(11-28-12)22-17(23-18(16)24-8-3-4-9-24)19(25)21-14-7-5-6-13(10-14)20(26)27-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,21,25).
What are the key properties of methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 53190142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).