1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C16H13N3O2S2 — CID 90298703

IUPAC1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1N
InChIInChI=1S/C16H13N3O2S2/c1-19-14(17)9(8-18-19)2-3-10-6-11-12(22-10)7-13(23-11)16(4-5-16)15(20)21/h6-8H,4-5,17H2,1H3,(H,20,21)
InChIKeyIKSOAYBEXAAMIL-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.79
Rot. Bonds2

About 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298703) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID90298703
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1N
InChIInChI=1S/C16H13N3O2S2/c1-19-14(17)9(8-18-19)2-3-10-6-11-12(22-10)7-13(23-11)16(4-5-16)15(20)21/h6-8H,4-5,17H2,1H3,(H,20,21)
InChIKeyIKSOAYBEXAAMIL-UHFFFAOYSA-N
XLogP2.79
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.79
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-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298703) is 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1N.
What is the InChIKey of 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is IKSOAYBEXAAMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-19-14(17)9(8-18-19)2-3-10-6-11-12(22-10)7-13(23-11)16(4-5-16)15(20)21/h6-8H,4-5,17H2,1H3,(H,20,21).
What are the key properties of 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-amino-1-methylpyrazol-4-yl)ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).