methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate

C22H24N4O4S — CID 56543060

IUPACmethyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1O
InChIInChI=1S/C22H24N4O4S/c1-12-13(2)31-21-17(12)19(23-11-24-21)26-9-7-14(8-10-26)20(28)25-16-6-4-5-15(18(16)27)22(29)30-3/h4-6,11,14,27H,7-10H2,1-3H3,(H,25,28)
InChIKeyYFMBZPAEQDNLBY-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate

methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate (PubChem CID 56543060) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate
PubChem CID56543060
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namemethyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1O
InChIInChI=1S/C22H24N4O4S/c1-12-13(2)31-21-17(12)19(23-11-24-21)26-9-7-14(8-10-26)20(28)25-16-6-4-5-15(18(16)27)22(29)30-3/h4-6,11,14,27H,7-10H2,1-3H3,(H,25,28)
InChIKeyYFMBZPAEQDNLBY-UHFFFAOYSA-N
XLogP3.66
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate 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

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 30275952
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 30273244
N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30274478
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 30270407
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
N-(2-amino-2-methylpropyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 119629198
N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 38748570

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate (CID 56543060) is methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1O.
What is the InChIKey of methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate?
The InChIKey is YFMBZPAEQDNLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-12-13(2)31-21-17(12)19(23-11-24-21)26-9-7-14(8-10-26)20(28)25-16-6-4-5-15(18(16)27)22(29)30-3/h4-6,11,14,27H,7-10H2,1-3H3,(H,25,28).
What are the key properties of methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate?
methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate has a molecular weight of 440.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 56543060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).