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

C23H30N4O4S — CID 75271056

IUPACethyl 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
SMILESCCOC(=O)CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccc(C)cc4)C3N2)C1
InChIInChI=1S/C23H30N4O4S/c1-3-31-18(28)11-24-21(29)16-5-4-10-27(12-16)23-25-19-17(13-32-20(19)22(30)26-23)15-8-6-14(2)7-9-15/h6-9,13,16,19-20,23,25H,3-5,10-12H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyQZTNIGXIMXUNIP-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.21
Rot. Bonds6

About 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

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 (PubChem CID 75271056) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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 CID75271056
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Nameethyl 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
SMILESCCOC(=O)CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccc(C)cc4)C3N2)C1
InChIInChI=1S/C23H30N4O4S/c1-3-31-18(28)11-24-21(29)16-5-4-10-27(12-16)23-25-19-17(13-32-20(19)22(30)26-23)15-8-6-14(2)7-9-15/h6-9,13,16,19-20,23,25H,3-5,10-12H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyQZTNIGXIMXUNIP-UHFFFAOYSA-N
XLogP1.21
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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
ethyl 2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carbonyl]amino]acetate
CID 6487050
ethyl 2-(cyclopropanecarbonylamino)acetate
CID 5228151
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
CID 9087133
ethyl 2-[[4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carbonyl]amino]acetate
CID 45208447
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
ethyl 2-[[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carbonyl]amino]acetate
CID 133394837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccc(C)cc4)C3N2)C1.
What is the InChIKey of 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?
The InChIKey is QZTNIGXIMXUNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-3-31-18(28)11-24-21(29)16-5-4-10-27(12-16)23-25-19-17(13-32-20(19)22(30)26-23)15-8-6-14(2)7-9-15/h6-9,13,16,19-20,23,25H,3-5,10-12H2,1-2H3,(H,24,29)(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 458.58 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75271056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).