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

C26H20N2O6S — CID 71265324

IUPAC1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)OCc1ccccc1
InChIInChI=1S/C26H20N2O6S/c29-24(30)26(10-11-26)20-13-17-12-18(33-23(17)34-20)8-9-19-21(22(35-28-19)16-6-7-16)27-25(31)32-14-15-4-2-1-3-5-15/h1-5,12-13,16H,6-7,10-11,14H2,(H,27,31)(H,29,30)
InChIKeyBCKYHSDVCSSFNM-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.62
Rot. Bonds6

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

1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265324) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265324
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)OCc1ccccc1
InChIInChI=1S/C26H20N2O6S/c29-24(30)26(10-11-26)20-13-17-12-18(33-23(17)34-20)8-9-19-21(22(35-28-19)16-6-7-16)27-25(31)32-14-15-4-2-1-3-5-15/h1-5,12-13,16H,6-7,10-11,14H2,(H,27,31)(H,29,30)
InChIKeyBCKYHSDVCSSFNM-UHFFFAOYSA-N
XLogP5.62
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyclopropyl-4-(phenylmethoxycarbonylamino)-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-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265324) is 1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-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-cyclopropyl-4-(phenylmethoxycarbonylamino)-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-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is BCKYHSDVCSSFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c29-24(30)26(10-11-26)20-13-17-12-18(33-23(17)34-20)8-9-19-21(22(35-28-19)16-6-7-16)27-25(31)32-14-15-4-2-1-3-5-15/h1-5,12-13,16H,6-7,10-11,14H2,(H,27,31)(H,29,30).
What are the key properties of 1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).