N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide

C22H20ClN3O2S — CID 87927870

IUPACN-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
SMILESCCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C22H20ClN3O2S/c1-2-26(14-24)22(28)19(11-17-13-29-20-9-4-3-8-18(17)20)25-21(27)16-7-5-6-15(10-16)12-23/h3-10,13,19H,2,11-12H2,1H3,(H,25,27)
InChIKeyGYMXWRHFBXWYEI-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.31
Rot. Bonds7

About N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide

N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide (PubChem CID 87927870) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
PubChem CID87927870
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC NameN-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
SMILESCCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C22H20ClN3O2S/c1-2-26(14-24)22(28)19(11-17-13-29-20-9-4-3-8-18(17)20)25-21(27)16-7-5-6-15(10-16)12-23/h3-10,13,19H,2,11-12H2,1H3,(H,25,27)
InChIKeyGYMXWRHFBXWYEI-UHFFFAOYSA-N
XLogP4.31
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87927546
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
CID 87927162
4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 91033245
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 87927939
3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride
CID 69234538
3-(chloromethyl)-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 61473727
3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 43578897
3-(chloromethyl)-N-pentan-2-ylbenzamide
CID 43156329
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024
(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746211

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide?
The IUPAC name of N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide (CID 87927870) is N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide.
What is the SMILES notation for N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide?
The canonical SMILES for N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide is CCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cccc(CCl)c1.
What is the InChIKey of N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide?
The InChIKey is GYMXWRHFBXWYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-26(14-24)22(28)19(11-17-13-29-20-9-4-3-8-18(17)20)25-21(27)16-7-5-6-15(10-16)12-23/h3-10,13,19H,2,11-12H2,1H3,(H,25,27).
What are the key properties of N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide?
N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide has a molecular weight of 425.94 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide is sourced from PubChem (CID 87927870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).