N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide

C23H28BrN3OS — CID 10480018

IUPACN-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NC(C)c1ccc(Br)cc1)C2
InChIInChI=1S/C23H28BrN3OS/c1-4-15(5-2)22(28)27-23-20(13-25)19-11-10-18(12-21(19)29-23)26-14(3)16-6-8-17(24)9-7-16/h6-9,14-15,18,26H,4-5,10-12H2,1-3H3,(H,27,28)
InChIKeyOMLVNMICHCQTOK-UHFFFAOYSA-N
MW474.47 g/mol
LogP5.97
Rot. Bonds7

About N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide

N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (PubChem CID 10480018) has the molecular formula C23H28BrN3OS and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
PubChem CID10480018
Molecular FormulaC23H28BrN3OS
Molecular Weight474.47 g/mol
Exact Mass473.11
IUPAC NameN-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NC(C)c1ccc(Br)cc1)C2
InChIInChI=1S/C23H28BrN3OS/c1-4-15(5-2)22(28)27-23-20(13-25)19-11-10-18(12-21(19)29-23)26-14(3)16-6-8-17(24)9-7-16/h6-9,14-15,18,26H,4-5,10-12H2,1-3H3,(H,27,28)
InChIKeyOMLVNMICHCQTOK-UHFFFAOYSA-N
XLogP5.97
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide with MolForge

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Related Compounds

N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
CID 58962825
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
CID 10006895
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 51389710
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 2684366
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 2684360
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide
CID 4066297
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (CID 10480018) is N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NC(C)c1ccc(Br)cc1)C2.
What is the InChIKey of N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?
The InChIKey is OMLVNMICHCQTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3OS/c1-4-15(5-2)22(28)27-23-20(13-25)19-11-10-18(12-21(19)29-23)26-14(3)16-6-8-17(24)9-7-16/h6-9,14-15,18,26H,4-5,10-12H2,1-3H3,(H,27,28).
What are the key properties of N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?
N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide has a molecular weight of 474.47 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(4-bromophenyl)ethylamino]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 10480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).