5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide

C21H16N4O3S — CID 68996931

IUPAC5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide
SMILESNc1ccc(C(=O)Nc2cc3c(cc2/C=C/c2n[nH]c4ccccc24)OCO3)s1
InChIInChI=1S/C21H16N4O3S/c22-20-8-7-19(29-20)21(26)23-16-10-18-17(27-11-28-18)9-12(16)5-6-15-13-3-1-2-4-14(13)24-25-15/h1-10H,11,22H2,(H,23,26)(H,24,25)/b6-5+
InChIKeyLOIUHSPKKJWRMU-AATRIKPKSA-N
MW404.45 g/mol
LogP4.36
Rot. Bonds4

About 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide

5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide (PubChem CID 68996931) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide
PubChem CID68996931
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide
SMILESNc1ccc(C(=O)Nc2cc3c(cc2/C=C/c2n[nH]c4ccccc24)OCO3)s1
InChIInChI=1S/C21H16N4O3S/c22-20-8-7-19(29-20)21(26)23-16-10-18-17(27-11-28-18)9-12(16)5-6-15-13-3-1-2-4-14(13)24-25-15/h1-10H,11,22H2,(H,23,26)(H,24,25)/b6-5+
InChIKeyLOIUHSPKKJWRMU-AATRIKPKSA-N
XLogP4.36
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide?
The IUPAC name of 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide (CID 68996931) is 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide is Nc1ccc(C(=O)Nc2cc3c(cc2/C=C/c2n[nH]c4ccccc24)OCO3)s1.
What is the InChIKey of 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide?
The InChIKey is LOIUHSPKKJWRMU-AATRIKPKSA-N. The full InChI is InChI=1S/C21H16N4O3S/c22-20-8-7-19(29-20)21(26)23-16-10-18-17(27-11-28-18)9-12(16)5-6-15-13-3-1-2-4-14(13)24-25-15/h1-10H,11,22H2,(H,23,26)(H,24,25)/b6-5+.
What are the key properties of 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide?
5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-1,3-benzodioxol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 68996931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).