N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide

C31H27N5O3S — CID 56847650

IUPACN-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)c(NC(=O)c3cc4ccccc4s3)c2)CC1
InChIInChI=1S/C31H27N5O3S/c1-20(37)35-14-16-36(17-15-35)31(39)23-11-10-21(12-13-26-24-7-3-4-8-25(24)33-34-26)27(18-23)32-30(38)29-19-22-6-2-5-9-28(22)40-29/h2-13,18-19H,14-17H2,1H3,(H,32,38)(H,33,34)/b13-12+
InChIKeyZTNVURNEKKNPFS-OUKQBFOZSA-N
MW549.66 g/mol
LogP5.50
Rot. Bonds5

About N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide

N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 56847650) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID56847650
Molecular FormulaC31H27N5O3S
Molecular Weight549.66 g/mol
Exact Mass549.18
IUPAC NameN-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)c(NC(=O)c3cc4ccccc4s3)c2)CC1
InChIInChI=1S/C31H27N5O3S/c1-20(37)35-14-16-36(17-15-35)31(39)23-11-10-21(12-13-26-24-7-3-4-8-25(24)33-34-26)27(18-23)32-30(38)29-19-22-6-2-5-9-28(22)40-29/h2-13,18-19H,14-17H2,1H3,(H,32,38)(H,33,34)/b13-12+
InChIKeyZTNVURNEKKNPFS-OUKQBFOZSA-N
XLogP5.50
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide (CID 56847650) is N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)c(NC(=O)c3cc4ccccc4s3)c2)CC1.
What is the InChIKey of N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZTNVURNEKKNPFS-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H27N5O3S/c1-20(37)35-14-16-36(17-15-35)31(39)23-11-10-21(12-13-26-24-7-3-4-8-25(24)33-34-26)27(18-23)32-30(38)29-19-22-6-2-5-9-28(22)40-29/h2-13,18-19H,14-17H2,1H3,(H,32,38)(H,33,34)/b13-12+.
What are the key properties of N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56847650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).