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

C23H17N3O6S — CID 71265331

IUPAC1-[2-[2-[5-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESNc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H17N3O6S/c24-19-18(25-22(29)30-12-13-4-2-1-3-5-13)16(26-33-19)7-6-15-10-14-11-17(32-20(14)31-15)23(8-9-23)21(27)28/h1-5,10-11H,8-9,12,24H2,(H,25,29)(H,27,28)
InChIKeyQOMGWGGIVZEHBM-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.33
Rot. Bonds5

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

1-[2-[2-[5-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265331) has the molecular formula C23H17N3O6S and a molecular weight of 463.47 g/mol. Its IUPAC name is 1-[2-[2-[5-amino-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-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265331
Molecular FormulaC23H17N3O6S
Molecular Weight463.47 g/mol
Exact Mass463.08
IUPAC Name1-[2-[2-[5-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESNc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H17N3O6S/c24-19-18(25-22(29)30-12-13-4-2-1-3-5-13)16(26-33-19)7-6-15-10-14-11-17(32-20(14)31-15)23(8-9-23)21(27)28/h1-5,10-11H,8-9,12,24H2,(H,25,29)(H,27,28)
InChIKeyQOMGWGGIVZEHBM-UHFFFAOYSA-N
XLogP4.33
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.33
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-(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-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265331) is 1-[2-[2-[5-amino-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-amino-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-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Nc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[5-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QOMGWGGIVZEHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S/c24-19-18(25-22(29)30-12-13-4-2-1-3-5-13)16(26-33-19)7-6-15-10-14-11-17(32-20(14)31-15)23(8-9-23)21(27)28/h1-5,10-11H,8-9,12,24H2,(H,25,29)(H,27,28).
What are the key properties of 1-[2-[2-[5-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[5-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 463.47 g/mol, XLogP of 4.33, 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-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).