1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

C17H14N2O4S — CID 144532876

IUPAC1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C
InChIInChI=1S/C17H14N2O4S/c1-9-14(18-2)12(19-24-9)4-3-11-7-10-8-13(23-15(10)22-11)17(5-6-17)16(20)21/h7-8,18H,5-6H2,1-2H3,(H,20,21)
InChIKeyMGBBIBKAZQGSOX-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.35
Rot. Bonds3

About 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 144532876) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID144532876
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C
InChIInChI=1S/C17H14N2O4S/c1-9-14(18-2)12(19-24-9)4-3-11-7-10-8-13(23-15(10)22-11)17(5-6-17)16(20)21/h7-8,18H,5-6H2,1-2H3,(H,20,21)
InChIKeyMGBBIBKAZQGSOX-UHFFFAOYSA-N
XLogP3.35
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 144532876) is 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is CNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C.
What is the InChIKey of 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MGBBIBKAZQGSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-9-14(18-2)12(19-24-9)4-3-11-7-10-8-13(23-15(10)22-11)17(5-6-17)16(20)21/h7-8,18H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-methyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144532876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).