N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide

C24H30N2OS — CID 71734129

IUPACN-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide
SMILESC#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H30N2OS/c1-3-16-26(21-13-11-19(4-2)12-14-21)17-8-7-15-25-24(27)23-18-20-9-5-6-10-22(20)28-23/h2,5-6,9-11,18,21H,3,7-8,12-17H2,1H3,(H,25,27)/t21-/m1/s1
InChIKeyOVRYUDOMQFGLII-OAQYLSRUSA-N
MW394.58 g/mol
LogP5.24
Rot. Bonds9

About N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide

N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide (PubChem CID 71734129) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide
PubChem CID71734129
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC NameN-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide
SMILESC#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H30N2OS/c1-3-16-26(21-13-11-19(4-2)12-14-21)17-8-7-15-25-24(27)23-18-20-9-5-6-10-22(20)28-23/h2,5-6,9-11,18,21H,3,7-8,12-17H2,1H3,(H,25,27)/t21-/m1/s1
InChIKeyOVRYUDOMQFGLII-OAQYLSRUSA-N
XLogP5.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 166633564
N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626108
N-[1-[[(2R)-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434191
N-[4-[[(1R)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide
CID 71734031
N-benzyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 2545956
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
N-(4-methylcyclohexyl)-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide
CID 24979973
N-isopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 687094
N-butyl-1-benzothiophene-2-carboxamide
CID 2054449
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
N-hydroxy-6-((2-phenylacetamido)methyl)benzo[b]thiophene-2-carboxamide
CID 11772176
(S)-benzo[b]thiophen-2-yl(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 15604794

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide (CID 71734129) is N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide is C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OVRYUDOMQFGLII-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-3-16-26(21-13-11-19(4-2)12-14-21)17-8-7-15-25-24(27)23-18-20-9-5-6-10-22(20)28-23/h2,5-6,9-11,18,21H,3,7-8,12-17H2,1H3,(H,25,27)/t21-/m1/s1.
What are the key properties of N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide?
N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide has a molecular weight of 394.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71734129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).