4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide

C22H20N4O3S — CID 87994140

IUPAC4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC(C(=O)NCC#N)c2csc3ccccc23)cc1
InChIInChI=1S/C22H20N4O3S/c1-14(27)26-16-8-6-15(7-9-16)21(28)25-12-18(22(29)24-11-10-23)19-13-30-20-5-3-2-4-17(19)20/h2-9,13,18H,11-12H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyMCEUISJFNUCLTM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.01
Rot. Bonds7

About 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide

4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide (PubChem CID 87994140) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide
PubChem CID87994140
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC(C(=O)NCC#N)c2csc3ccccc23)cc1
InChIInChI=1S/C22H20N4O3S/c1-14(27)26-16-8-6-15(7-9-16)21(28)25-12-18(22(29)24-11-10-23)19-13-30-20-5-3-2-4-17(19)20/h2-9,13,18H,11-12H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyMCEUISJFNUCLTM-UHFFFAOYSA-N
XLogP3.01
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N'-(4-acetamidophenyl)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]oxamide
CID 121179642
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate
CID 87993526
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenoxybenzamide
CID 121179463
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87926948
4-acetamido-N-(2,2-dimethoxyethyl)benzamide
CID 110463963
4-acetamido-N-[2-(2-fluorophenyl)-2-hydroxyethyl]benzamide
CID 111566086
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
2-[[(4-acetamidobenzoyl)amino]methyl]butanoic acid
CID 65218021
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide
CID 87994144

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide?
The IUPAC name of 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide (CID 87994140) is 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide?
The canonical SMILES for 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide is CC(=O)Nc1ccc(C(=O)NCC(C(=O)NCC#N)c2csc3ccccc23)cc1.
What is the InChIKey of 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide?
The InChIKey is MCEUISJFNUCLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14(27)26-16-8-6-15(7-9-16)21(28)25-12-18(22(29)24-11-10-23)19-13-30-20-5-3-2-4-17(19)20/h2-9,13,18H,11-12H2,1H3,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide?
4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide has a molecular weight of 420.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 87994140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).