methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H28N4O5S — CID 56542935

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCC(NC(C)C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H28N4O5S/c1-11(2)21-12-5-7-24(8-6-12)10-14-22-18(26)16-13(9-15(25)28-3)17(20(27)29-4)30-19(16)23-14/h11-12,21H,5-10H2,1-4H3,(H,22,23,26)
InChIKeyWZIZWDRSAIDHBI-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.45
Rot. Bonds7

About methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 56542935) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID56542935
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCC(NC(C)C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H28N4O5S/c1-11(2)21-12-5-7-24(8-6-12)10-14-22-18(26)16-13(9-15(25)28-3)17(20(27)29-4)30-19(16)23-14/h11-12,21H,5-10H2,1-4H3,(H,22,23,26)
InChIKeyWZIZWDRSAIDHBI-UHFFFAOYSA-N
XLogP1.45
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784492
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27635524
methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55875300
methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11930087
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166
methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24600489
methyl 2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602632
furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 8784706
methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657100
methyl 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2653604
5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 56542935) is methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCC(NC(C)C)CC3)[nH]c(=O)c12.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WZIZWDRSAIDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-11(2)21-12-5-7-24(8-6-12)10-14-22-18(26)16-13(9-15(25)28-3)17(20(27)29-4)30-19(16)23-14/h11-12,21H,5-10H2,1-4H3,(H,22,23,26).
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 56542935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).