[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium

C20H16FN4O3S+ — CID 142835815

IUPAC[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium
SMILESCNC(=O)c1ccc(C(=O)[NH2+]c2cc3c(/C=C/c4cccs4)n[nH]c3cc2F)o1
InChIInChI=1S/C20H15FN4O3S/c1-22-19(26)17-6-7-18(28-17)20(27)23-16-9-12-14(5-4-11-3-2-8-29-11)24-25-15(12)10-13(16)21/h2-10H,1H3,(H,22,26)(H,23,27)(H,24,25)/p+1/b5-4+
InChIKeyCKEAYPRXSDBKIC-SNAWJCMRSA-O
MW411.44 g/mol
LogP2.92
Rot. Bonds5

About [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium

[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium (PubChem CID 142835815) has the molecular formula C20H16FN4O3S+ and a molecular weight of 411.44 g/mol. Its IUPAC name is [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium.

Molecular Properties

Compound Name[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium
PubChem CID142835815
Molecular FormulaC20H16FN4O3S+
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium
SMILESCNC(=O)c1ccc(C(=O)[NH2+]c2cc3c(/C=C/c4cccs4)n[nH]c3cc2F)o1
InChIInChI=1S/C20H15FN4O3S/c1-22-19(26)17-6-7-18(28-17)20(27)23-16-9-12-14(5-4-11-3-2-8-29-11)24-25-15(12)10-13(16)21/h2-10H,1H3,(H,22,26)(H,23,27)(H,24,25)/p+1/b5-4+
InChIKeyCKEAYPRXSDBKIC-SNAWJCMRSA-O
XLogP2.92
TPSA104.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium?
The IUPAC name of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium (CID 142835815) is [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium.
What is the SMILES notation for [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium?
The canonical SMILES for [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium is CNC(=O)c1ccc(C(=O)[NH2+]c2cc3c(/C=C/c4cccs4)n[nH]c3cc2F)o1.
What is the InChIKey of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium?
The InChIKey is CKEAYPRXSDBKIC-SNAWJCMRSA-O. The full InChI is InChI=1S/C20H15FN4O3S/c1-22-19(26)17-6-7-18(28-17)20(27)23-16-9-12-14(5-4-11-3-2-8-29-11)24-25-15(12)10-13(16)21/h2-10H,1H3,(H,22,26)(H,23,27)(H,24,25)/p+1/b5-4+.
What are the key properties of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium?
[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium has a molecular weight of 411.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-[5-(methylcarbamoyl)furan-2-carbonyl]azanium is sourced from PubChem (CID 142835815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).