methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate

C20H25N3O4S — CID 110237373

IUPACmethyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2cccnc2)c(N2CCOCC2)s1)C(C)C
InChIInChI=1S/C20H25N3O4S/c1-13(2)17(20(25)26-3)22-18(24)16-11-15(14-5-4-6-21-12-14)19(28-16)23-7-9-27-10-8-23/h4-6,11-13,17H,7-10H2,1-3H3,(H,22,24)
InChIKeyHMUCJFQOURYXQX-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.57
Rot. Bonds6

About methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate

methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate (PubChem CID 110237373) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate
PubChem CID110237373
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2cccnc2)c(N2CCOCC2)s1)C(C)C
InChIInChI=1S/C20H25N3O4S/c1-13(2)17(20(25)26-3)22-18(24)16-11-15(14-5-4-6-21-12-14)19(28-16)23-7-9-27-10-8-23/h4-6,11-13,17H,7-10H2,1-3H3,(H,22,24)
InChIKeyHMUCJFQOURYXQX-UHFFFAOYSA-N
XLogP2.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate (CID 110237373) is methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate is COC(=O)C(NC(=O)c1cc(-c2cccnc2)c(N2CCOCC2)s1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate?
The InChIKey is HMUCJFQOURYXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13(2)17(20(25)26-3)22-18(24)16-11-15(14-5-4-6-21-12-14)19(28-16)23-7-9-27-10-8-23/h4-6,11-13,17H,7-10H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate?
methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate has a molecular weight of 403.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 110237373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).