N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide

C24H27N3O2S — CID 42625207

IUPACN-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H27N3O2S/c1-29-21-10-4-3-9-20(21)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-5-11-22(19)30-23/h2-11,18H,12-17H2,1H3,(H,25,28)/b7-6+
InChIKeyCECKJAHVLJLQBE-VOTSOKGWSA-N
MW421.57 g/mol
LogP4.02
Rot. Bonds7

About N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide

N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide (PubChem CID 42625207) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide
PubChem CID42625207
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H27N3O2S/c1-29-21-10-4-3-9-20(21)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-5-11-22(19)30-23/h2-11,18H,12-17H2,1H3,(H,25,28)/b7-6+
InChIKeyCECKJAHVLJLQBE-VOTSOKGWSA-N
XLogP4.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide (CID 42625207) is N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide is COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CECKJAHVLJLQBE-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-29-21-10-4-3-9-20(21)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-5-11-22(19)30-23/h2-11,18H,12-17H2,1H3,(H,25,28)/b7-6+.
What are the key properties of N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide?
N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42625207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).