methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate

C18H20N6O4S — CID 10502029

IUPACmethyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)OC)c1ccc(C(=O)OC)s1
InChIInChI=1S/C18H20N6O4S/c1-4-18(16(26)28-3,11-6-5-10(29-11)15(25)27-2)7-9-8-21-14-12(22-9)13(19)23-17(20)24-14/h5-6,8H,4,7H2,1-3H3,(H4,19,20,21,23,24)
InChIKeyXCZVJYNSLZSVMY-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.50
Rot. Bonds6

About methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate

methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate (PubChem CID 10502029) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate
PubChem CID10502029
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Namemethyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)OC)c1ccc(C(=O)OC)s1
InChIInChI=1S/C18H20N6O4S/c1-4-18(16(26)28-3,11-6-5-10(29-11)15(25)27-2)7-9-8-21-14-12(22-9)13(19)23-17(20)24-14/h5-6,8H,4,7H2,1-3H3,(H4,19,20,21,23,24)
InChIKeyXCZVJYNSLZSVMY-UHFFFAOYSA-N
XLogP1.50
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate (CID 10502029) is methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate is CCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)OC)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate?
The InChIKey is XCZVJYNSLZSVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-4-18(16(26)28-3,11-6-5-10(29-11)15(25)27-2)7-9-8-21-14-12(22-9)13(19)23-17(20)24-14/h5-6,8H,4,7H2,1-3H3,(H4,19,20,21,23,24).
What are the key properties of methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate?
methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 10502029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).