methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C27H29N3O5S — CID 46018630

IUPACmethyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC)sc2nc(CN(Cc3ccccc3)CC(O)COc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C27H29N3O5S/c1-3-21-23-25(32)28-22(29-26(23)36-24(21)27(33)34-2)16-30(14-18-10-6-4-7-11-18)15-19(31)17-35-20-12-8-5-9-13-20/h4-13,19,31H,3,14-17H2,1-2H3,(H,28,29,32)
InChIKeyBGWFZSXNQGIKJY-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.78
Rot. Bonds11

About methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46018630) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID46018630
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Namemethyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC)sc2nc(CN(Cc3ccccc3)CC(O)COc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C27H29N3O5S/c1-3-21-23-25(32)28-22(29-26(23)36-24(21)27(33)34-2)16-30(14-18-10-6-4-7-11-18)15-19(31)17-35-20-12-8-5-9-13-20/h4-13,19,31H,3,14-17H2,1-2H3,(H,28,29,32)
InChIKeyBGWFZSXNQGIKJY-UHFFFAOYSA-N
XLogP3.78
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195492
2-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018725
methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195484
methyl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195891
propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018443
methyl 5-ethyl-2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839744
2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182471
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839756
(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99730244
2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46018630) is methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCc1c(C(=O)OC)sc2nc(CN(Cc3ccccc3)CC(O)COc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BGWFZSXNQGIKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-3-21-23-25(32)28-22(29-26(23)36-24(21)27(33)34-2)16-30(14-18-10-6-4-7-11-18)15-19(31)17-35-20-12-8-5-9-13-20/h4-13,19,31H,3,14-17H2,1-2H3,(H,28,29,32).
What are the key properties of methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46018630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).