methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate

C18H18N4O2S — CID 67125911

IUPACmethyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(NCc2cc(-n3cnc(C4CC4)c3)ccn2)cs1
InChIInChI=1S/C18H18N4O2S/c1-24-18(23)17-7-14(10-25-17)20-8-13-6-15(4-5-19-13)22-9-16(21-11-22)12-2-3-12/h4-7,9-12,20H,2-3,8H2,1H3
InChIKeyQTJQMYREOVUBHU-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate

methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate (PubChem CID 67125911) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate
PubChem CID67125911
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(NCc2cc(-n3cnc(C4CC4)c3)ccn2)cs1
InChIInChI=1S/C18H18N4O2S/c1-24-18(23)17-7-14(10-25-17)20-8-13-6-15(4-5-19-13)22-9-16(21-11-22)12-2-3-12/h4-7,9-12,20H,2-3,8H2,1H3
InChIKeyQTJQMYREOVUBHU-UHFFFAOYSA-N
XLogP3.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate (CID 67125911) is methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate is COC(=O)c1cc(NCc2cc(-n3cnc(C4CC4)c3)ccn2)cs1.
What is the InChIKey of methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate?
The InChIKey is QTJQMYREOVUBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-18(23)17-7-14(10-25-17)20-8-13-6-15(4-5-19-13)22-9-16(21-11-22)12-2-3-12/h4-7,9-12,20H,2-3,8H2,1H3.
What are the key properties of methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate?
methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-cyclopropylimidazol-1-yl)-2-pyridinyl]methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 67125911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).