2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid

C18H20N4O4S — CID 139846431

IUPAC2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(C(C)c2c[nH]c3nc(C)[nH]c(=O)c23)s1)C(=O)O
InChIInChI=1S/C18H20N4O4S/c1-4-11(18(25)26)22-16(23)13-6-5-12(27-13)8(2)10-7-19-15-14(10)17(24)21-9(3)20-15/h5-8,11H,4H2,1-3H3,(H,22,23)(H,25,26)(H2,19,20,21,24)
InChIKeyOFOITOASQHZOBQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.37
Rot. Bonds6

About 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid

2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid (PubChem CID 139846431) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid
PubChem CID139846431
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(C(C)c2c[nH]c3nc(C)[nH]c(=O)c23)s1)C(=O)O
InChIInChI=1S/C18H20N4O4S/c1-4-11(18(25)26)22-16(23)13-6-5-12(27-13)8(2)10-7-19-15-14(10)17(24)21-9(3)20-15/h5-8,11H,4H2,1-3H3,(H,22,23)(H,25,26)(H2,19,20,21,24)
InChIKeyOFOITOASQHZOBQ-UHFFFAOYSA-N
XLogP2.37
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid (CID 139846431) is 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid is CCC(NC(=O)c1ccc(C(C)c2c[nH]c3nc(C)[nH]c(=O)c23)s1)C(=O)O.
What is the InChIKey of 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid?
The InChIKey is OFOITOASQHZOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-4-11(18(25)26)22-16(23)13-6-5-12(27-13)8(2)10-7-19-15-14(10)17(24)21-9(3)20-15/h5-8,11H,4H2,1-3H3,(H,22,23)(H,25,26)(H2,19,20,21,24).
What are the key properties of 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid?
2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 139846431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).