5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide

C22H18N4O2S — CID 68999027

IUPAC5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2/C=C/c2n[nH]c3ccccc23)s1
InChIInChI=1S/C22H18N4O2S/c1-14(27)23-21-13-12-20(29-21)22(28)24-17-8-4-2-6-15(17)10-11-19-16-7-3-5-9-18(16)25-26-19/h2-13H,1H3,(H,23,27)(H,24,28)(H,25,26)/b11-10+
InChIKeyDTIMODBWWXXRQL-ZHACJKMWSA-N
MW402.48 g/mol
LogP5.01
Rot. Bonds5

About 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide

5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide (PubChem CID 68999027) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide
PubChem CID68999027
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2/C=C/c2n[nH]c3ccccc23)s1
InChIInChI=1S/C22H18N4O2S/c1-14(27)23-21-13-12-20(29-21)22(28)24-17-8-4-2-6-15(17)10-11-19-16-7-3-5-9-18(16)25-26-19/h2-13H,1H3,(H,23,27)(H,24,28)(H,25,26)/b11-10+
InChIKeyDTIMODBWWXXRQL-ZHACJKMWSA-N
XLogP5.01
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide (CID 68999027) is 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide is CC(=O)Nc1ccc(C(=O)Nc2ccccc2/C=C/c2n[nH]c3ccccc23)s1.
What is the InChIKey of 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide?
The InChIKey is DTIMODBWWXXRQL-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14(27)23-21-13-12-20(29-21)22(28)24-17-8-4-2-6-15(17)10-11-19-16-7-3-5-9-18(16)25-26-19/h2-13H,1H3,(H,23,27)(H,24,28)(H,25,26)/b11-10+.
What are the key properties of 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide?
5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 68999027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).