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

C28H26N2O6S — CID 144533554

IUPAC1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate
SMILESCC(OC=O)c1ccccc1.CNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1
InChIInChI=1S/C19H16N2O4S.C9H10O2/c1-20-15-13(21-26-16(15)10-2-3-10)5-4-12-8-11-9-14(25-17(11)24-12)19(6-7-19)18(22)23;1-8(11-7-10)9-5-3-2-4-6-9/h8-10,20H,2-3,6-7H2,1H3,(H,22,23);2-8H,1H3
InChIKeyAEXUMFLQIFHEAT-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.84
Rot. Bonds7

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

1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate (PubChem CID 144533554) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate.

Molecular Properties

Compound Name1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate
PubChem CID144533554
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate
SMILESCC(OC=O)c1ccccc1.CNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1
InChIInChI=1S/C19H16N2O4S.C9H10O2/c1-20-15-13(21-26-16(15)10-2-3-10)5-4-12-8-11-9-14(25-17(11)24-12)19(6-7-19)18(22)23;1-8(11-7-10)9-5-3-2-4-6-9/h8-10,20H,2-3,6-7H2,1H3,(H,22,23);2-8H,1H3
InChIKeyAEXUMFLQIFHEAT-UHFFFAOYSA-N
XLogP5.84
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate?
The IUPAC name of 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate (CID 144533554) is 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate.
What is the SMILES notation for 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate?
The canonical SMILES for 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate is CC(OC=O)c1ccccc1.CNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1.
What is the InChIKey of 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate?
The InChIKey is AEXUMFLQIFHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S.C9H10O2/c1-20-15-13(21-26-16(15)10-2-3-10)5-4-12-8-11-9-14(25-17(11)24-12)19(6-7-19)18(22)23;1-8(11-7-10)9-5-3-2-4-6-9/h8-10,20H,2-3,6-7H2,1H3,(H,22,23);2-8H,1H3.
What are the key properties of 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate?
1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate has a molecular weight of 518.59 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-cyclopropyl-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid;1-phenylethyl formate is sourced from PubChem (CID 144533554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).