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

C26H18N4O5S2 — CID 71266135

IUPAC1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]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)oc2cnccc12
InChIInChI=1S/C26H18N4O5S2/c1-14-4-2-3-5-15(14)13-34-25(33)29-20-16-8-11-27-12-18(16)35-17(20)6-7-19-28-21-22(36-19)37-23(30-21)26(9-10-26)24(31)32/h2-5,8,11-12H,9-10,13H2,1H3,(H,29,33)(H,31,32)
InChIKeyFHXDYQUCNMAYBT-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.47
Rot. Bonds5

About 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]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-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266135) 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-c]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-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71266135
Molecular FormulaC26H18N4O5S2
Molecular Weight530.59 g/mol
Exact Mass530.07
IUPAC Name1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]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)oc2cnccc12
InChIInChI=1S/C26H18N4O5S2/c1-14-4-2-3-5-15(14)13-34-25(33)29-20-16-8-11-27-12-18(16)35-17(20)6-7-19-28-21-22(36-19)37-23(30-21)26(9-10-26)24(31)32/h2-5,8,11-12H,9-10,13H2,1H3,(H,29,33)(H,31,32)
InChIKeyFHXDYQUCNMAYBT-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]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-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 71266135) is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]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-c]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-c]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)oc2cnccc12.
What is the InChIKey of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is FHXDYQUCNMAYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O5S2/c1-14-4-2-3-5-15(14)13-34-25(33)29-20-16-8-11-27-12-18(16)35-17(20)6-7-19-28-21-22(36-19)37-23(30-21)26(9-10-26)24(31)32/h2-5,8,11-12H,9-10,13H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-c]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-c]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-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).