methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H17F2N3O3S — CID 8585938

IUPACmethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN[C@@H](C)c3ccc(F)cc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17F2N3O3S/c1-8-14-16(24)22-13(23-17(14)27-15(8)18(25)26-3)7-21-9(2)11-5-4-10(19)6-12(11)20/h4-6,9,21H,7H2,1-3H3,(H,22,23,24)/t9-/m0/s1
InChIKeyBJVUGNVJIJOWNA-VIFPVBQESA-N
MW393.42 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8585938) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8585938
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Namemethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN[C@@H](C)c3ccc(F)cc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17F2N3O3S/c1-8-14-16(24)22-13(23-17(14)27-15(8)18(25)26-3)7-21-9(2)11-5-4-10(19)6-12(11)20/h4-6,9,21H,7H2,1-3H3,(H,22,23,24)/t9-/m0/s1
InChIKeyBJVUGNVJIJOWNA-VIFPVBQESA-N
XLogP3.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3317665
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784719
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
ethyl 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074958
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593
N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 42896127
ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784758
methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55838224
N-[1-(2,5-difluorophenyl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 46587971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8585938) is methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN[C@@H](C)c3ccc(F)cc3F)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BJVUGNVJIJOWNA-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-8-14-16(24)22-13(23-17(14)27-15(8)18(25)26-3)7-21-9(2)11-5-4-10(19)6-12(11)20/h4-6,9,21H,7H2,1-3H3,(H,22,23,24)/t9-/m0/s1.
What are the key properties of methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8585938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).