1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

C26H18N4O5S2 — CID 71265278

IUPAC1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12
InChIInChI=1S/C26H18N4O5S2/c1-14-5-2-3-6-15(14)13-34-25(33)29-19-16-7-4-12-27-21(16)35-17(19)8-9-18-28-20-22(36-18)37-23(30-20)26(10-11-26)24(31)32/h2-7,12H,10-11,13H2,1H3,(H,29,33)(H,31,32)
InChIKeyYHKJYKWIYLFFFK-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.47
Rot. Bonds5

About 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265278) has the molecular formula C26H18N4O5S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265278
Molecular FormulaC26H18N4O5S2
Molecular Weight530.59 g/mol
Exact Mass530.07
IUPAC Name1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12
InChIInChI=1S/C26H18N4O5S2/c1-14-5-2-3-6-15(14)13-34-25(33)29-19-16-7-4-12-27-21(16)35-17(19)8-9-18-28-20-22(36-18)37-23(30-20)26(10-11-26)24(31)32/h2-7,12H,10-11,13H2,1H3,(H,29,33)(H,31,32)
InChIKeyYHKJYKWIYLFFFK-UHFFFAOYSA-N
XLogP5.47
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265278) is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12.
What is the InChIKey of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YHKJYKWIYLFFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O5S2/c1-14-5-2-3-6-15(14)13-34-25(33)29-19-16-7-4-12-27-21(16)35-17(19)8-9-18-28-20-22(36-18)37-23(30-20)26(10-11-26)24(31)32/h2-7,12H,10-11,13H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).