methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate

C22H28N4O4S — CID 75271055

IUPACmethyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccc(C)cc4)C3N2)C1
InChIInChI=1S/C22H28N4O4S/c1-13-5-7-14(8-6-13)16-12-31-19-18(16)24-22(25-21(19)29)26-9-3-4-15(11-26)20(28)23-10-17(27)30-2/h5-8,12,15,18-19,22,24H,3-4,9-11H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyCORXBRFBLKKWHZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP0.82
Rot. Bonds5

About methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate

methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate (PubChem CID 75271055) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
PubChem CID75271055
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Namemethyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccc(C)cc4)C3N2)C1
InChIInChI=1S/C22H28N4O4S/c1-13-5-7-14(8-6-13)16-12-31-19-18(16)24-22(25-21(19)29)26-9-3-4-15(11-26)20(28)23-10-17(27)30-2/h5-8,12,15,18-19,22,24H,3-4,9-11H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyCORXBRFBLKKWHZ-UHFFFAOYSA-N
XLogP0.82
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate 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

ethyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
CID 75271056
N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271058
N-cyclopentyl-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271031
N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271013
N-[(2-methylphenyl)methyl]-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271005
1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 75271003
1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 75271121
methyl 2-[[1-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carbonyl]amino]acetate
CID 134803746
methyl 2-[[1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl]amino]acetate
CID 45240399
methyl 2-[[1-(2-methylpropanoyl)piperidine-3-carbonyl]amino]acetate
CID 43431630
methyl 2-[[(2S,3S)-1-methyl-2-(4-methylphenyl)-6-oxopiperidine-3-carbonyl]amino]acetate
CID 95738407
methyl 2-[[(3R)-1-(1-ethylbenzimidazol-2-yl)piperidine-3-carbonyl]amino]acetate
CID 51494618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate (CID 75271055) is methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccc(C)cc4)C3N2)C1.
What is the InChIKey of methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
The InChIKey is CORXBRFBLKKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-13-5-7-14(8-6-13)16-12-31-19-18(16)24-22(25-21(19)29)26-9-3-4-15(11-26)20(28)23-10-17(27)30-2/h5-8,12,15,18-19,22,24H,3-4,9-11H2,1-2H3,(H,23,28)(H,25,29).
What are the key properties of methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate has a molecular weight of 444.56 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 75271055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).