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

C24H19N3O6S — CID 71265330

IUPAC1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1N
InChIInChI=1S/C24H19N3O6S/c1-13-4-2-3-5-14(13)12-31-23(30)26-19-17(27-34-20(19)25)7-6-16-10-15-11-18(33-21(15)32-16)24(8-9-24)22(28)29/h2-5,10-11H,8-9,12,25H2,1H3,(H,26,30)(H,28,29)
InChIKeyNPDFOZQRUFKHQI-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.64
Rot. Bonds5

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

1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265330) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265330
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1N
InChIInChI=1S/C24H19N3O6S/c1-13-4-2-3-5-14(13)12-31-23(30)26-19-17(27-34-20(19)25)7-6-16-10-15-11-18(33-21(15)32-16)24(8-9-24)22(28)29/h2-5,10-11H,8-9,12,25H2,1H3,(H,26,30)(H,28,29)
InChIKeyNPDFOZQRUFKHQI-UHFFFAOYSA-N
XLogP4.64
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
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-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-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-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265330) is 1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-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-amino-4-[(2-methylphenyl)methoxycarbonylamino]-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-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1N.
What is the InChIKey of 1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is NPDFOZQRUFKHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-13-4-2-3-5-14(13)12-31-23(30)26-19-17(27-34-20(19)25)7-6-16-10-15-11-18(33-21(15)32-16)24(8-9-24)22(28)29/h2-5,10-11H,8-9,12,25H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-amino-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).