1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C24H20N4O4S2 — CID 89448720

IUPAC1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C24H20N4O4S2/c1-14(15-6-4-3-5-7-15)32-23(31)25-20-18(26-27-28(20)2)9-8-17-12-16-13-19(34-21(16)33-17)24(10-11-24)22(29)30/h3-7,12-14H,10-11H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyXIMAIHMBEHBJLJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.92
Rot. Bonds5

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

1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448720) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID89448720
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C24H20N4O4S2/c1-14(15-6-4-3-5-7-15)32-23(31)25-20-18(26-27-28(20)2)9-8-17-12-16-13-19(34-21(16)33-17)24(10-11-24)22(29)30/h3-7,12-14H,10-11H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyXIMAIHMBEHBJLJ-UHFFFAOYSA-N
XLogP4.92
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 89448720) is 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)nnn1C)c1ccccc1.
What is the InChIKey of 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XIMAIHMBEHBJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-14(15-6-4-3-5-7-15)32-23(31)25-20-18(26-27-28(20)2)9-8-17-12-16-13-19(34-21(16)33-17)24(10-11-24)22(29)30/h3-7,12-14H,10-11H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).