3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide

C39H55Cl2N3O3S — CID 143489883

IUPAC3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide
SMILESC1CCCCC1.C=C(NC(CC(C)C)C(C)=O)c1cc2ccccc2s1.C=Cc1ccc(Cl)cc1Cl.C=O.CN1CCCCC1C(N)=O
InChIInChI=1S/C17H21NOS.C8H6Cl2.C7H14N2O.C6H12.CH2O/c1-11(2)9-15(13(4)19)18-12(3)17-10-14-7-5-6-8-16(14)20-17;1-2-6-3-4-7(9)5-8(6)10;1-9-5-3-2-4-6(9)7(8)10;1-2-4-6-5-3-1;1-2/h5-8,10-11,15,18H,3,9H2,1-2,4H3;2-5H,1H2;6H,2-5H2,1H3,(H2,8,10);1-6H2;1H2
InChIKeyZLVAYBVUJUILPV-UHFFFAOYSA-N
MW716.86 g/mol
LogP10.21
Rot. Bonds8

About 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide

3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide (PubChem CID 143489883) has the molecular formula C39H55Cl2N3O3S and a molecular weight of 716.86 g/mol. Its IUPAC name is 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide
PubChem CID143489883
Molecular FormulaC39H55Cl2N3O3S
Molecular Weight716.86 g/mol
Exact Mass715.33
IUPAC Name3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide
SMILESC1CCCCC1.C=C(NC(CC(C)C)C(C)=O)c1cc2ccccc2s1.C=Cc1ccc(Cl)cc1Cl.C=O.CN1CCCCC1C(N)=O
InChIInChI=1S/C17H21NOS.C8H6Cl2.C7H14N2O.C6H12.CH2O/c1-11(2)9-15(13(4)19)18-12(3)17-10-14-7-5-6-8-16(14)20-17;1-2-6-3-4-7(9)5-8(6)10;1-9-5-3-2-4-6(9)7(8)10;1-2-4-6-5-3-1;1-2/h5-8,10-11,15,18H,3,9H2,1-2,4H3;2-5H,1H2;6H,2-5H2,1H3,(H2,8,10);1-6H2;1H2
InChIKeyZLVAYBVUJUILPV-UHFFFAOYSA-N
XLogP10.21
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide
CID 89352482
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 162249981
N-[(2S)-1-amino-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199386
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-1-[[3-[(2,4-dichlorophenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008210
N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008255
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
CID 59477185
N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008256

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide?
The IUPAC name of 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide (CID 143489883) is 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide.
What is the SMILES notation for 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide?
The canonical SMILES for 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide is C1CCCCC1.C=C(NC(CC(C)C)C(C)=O)c1cc2ccccc2s1.C=Cc1ccc(Cl)cc1Cl.C=O.CN1CCCCC1C(N)=O.
What is the InChIKey of 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide?
The InChIKey is ZLVAYBVUJUILPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS.C8H6Cl2.C7H14N2O.C6H12.CH2O/c1-11(2)9-15(13(4)19)18-12(3)17-10-14-7-5-6-8-16(14)20-17;1-2-6-3-4-7(9)5-8(6)10;1-9-5-3-2-4-6(9)7(8)10;1-2-4-6-5-3-1;1-2/h5-8,10-11,15,18H,3,9H2,1-2,4H3;2-5H,1H2;6H,2-5H2,1H3,(H2,8,10);1-6H2;1H2.
What are the key properties of 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide?
3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide has a molecular weight of 716.86 g/mol, XLogP of 10.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzothiophen-2-yl)ethenylamino]-5-methylhexan-2-one;cyclohexane;2,4-dichloro-1-ethenylbenzene;formaldehyde;1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 143489883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).