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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
CID 123639014
1-[2-[2-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-1,3-oxazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 71266955
1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 123537552
1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 90298788
1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithia-7,9-diazatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyltriazol-4-yl]carbamate
CID 144533324
1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 90298765
[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
CID 144672141
1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 71265291
(2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
CID 123253413
1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298746
1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate
CID 123942093
1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298244

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).