N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide

C20H15ClN2OS — CID 71002769

IUPACN-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1c(Cl)cccc1-n1cccc1)c1ccc2sccc2c1
InChIInChI=1S/C20H15ClN2OS/c21-17-4-3-5-18(23-9-1-2-10-23)16(17)13-22-20(24)15-6-7-19-14(12-15)8-11-25-19/h1-12H,13H2,(H,22,24)
InChIKeyXZFVIJGARLLLGU-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.28
Rot. Bonds4

About N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide

N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide (PubChem CID 71002769) has the molecular formula C20H15ClN2OS and a molecular weight of 366.87 g/mol. Its IUPAC name is N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide
PubChem CID71002769
Molecular FormulaC20H15ClN2OS
Molecular Weight366.87 g/mol
Exact Mass366.06
IUPAC NameN-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1c(Cl)cccc1-n1cccc1)c1ccc2sccc2c1
InChIInChI=1S/C20H15ClN2OS/c21-17-4-3-5-18(23-9-1-2-10-23)16(17)13-22-20(24)15-6-7-19-14(12-15)8-11-25-19/h1-12H,13H2,(H,22,24)
InChIKeyXZFVIJGARLLLGU-UHFFFAOYSA-N
XLogP5.28
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
CID 89475573
5-[(1-benzothiophene-5-carbonylamino)methyl]-N-methylfuran-2-carboxamide
CID 70756370
N-(2-piperazin-1-ylethyl)-1-benzothiophene-5-carboxamide
CID 119446532
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
N-[(6-chloro-3-pyridinyl)methyl]-1-benzothiophene-6-carboxamide
CID 90752129
1-(1-benzothiophen-5-yl)pent-4-yn-1-one
CID 130921085
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
N-[(4-chloro-3-iodophenyl)methyl]naphthalene-2-carboxamide
CID 140976581
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1-benzothiophene-5-carboxamide
CID 70709796
2-(1-benzothiophen-5-yl)-2-oxoacetamide
CID 144811555
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103528255

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide (CID 71002769) is N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide is O=C(NCc1c(Cl)cccc1-n1cccc1)c1ccc2sccc2c1.
What is the InChIKey of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide?
The InChIKey is XZFVIJGARLLLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS/c21-17-4-3-5-18(23-9-1-2-10-23)16(17)13-22-20(24)15-6-7-19-14(12-15)8-11-25-19/h1-12H,13H2,(H,22,24).
What are the key properties of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide?
N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide has a molecular weight of 366.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 71002769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).