but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine

C27H43NS — CID 153377094

IUPACbut-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine
SMILESC=C(NCCCC)c1c(C)sc2c1CC(C(=C)C)CC2.C=CC1CC1.C=CCC
InChIInChI=1S/C18H27NS.C5H8.C4H8/c1-6-7-10-19-13(4)18-14(5)20-17-9-8-15(12(2)3)11-16(17)18;1-2-5-3-4-5;1-3-4-2/h15,19H,2,4,6-11H2,1,3,5H3;2,5H,1,3-4H2;3H,1,4H2,2H3
InChIKeyGAVLQQMROIHXIB-UHFFFAOYSA-N
MW413.72 g/mol
LogP8.26
Rot. Bonds8

About but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine

but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine (PubChem CID 153377094) has the molecular formula C27H43NS and a molecular weight of 413.72 g/mol. Its IUPAC name is but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine.

Molecular Properties

Compound Namebut-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine
PubChem CID153377094
Molecular FormulaC27H43NS
Molecular Weight413.72 g/mol
Exact Mass413.31
IUPAC Namebut-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine
SMILESC=C(NCCCC)c1c(C)sc2c1CC(C(=C)C)CC2.C=CC1CC1.C=CCC
InChIInChI=1S/C18H27NS.C5H8.C4H8/c1-6-7-10-19-13(4)18-14(5)20-17-9-8-15(12(2)3)11-16(17)18;1-2-5-3-4-5;1-3-4-2/h15,19H,2,4,6-11H2,1,3,5H3;2,5H,1,3-4H2;3H,1,4H2,2H3
InChIKeyGAVLQQMROIHXIB-UHFFFAOYSA-N
XLogP8.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.72
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine
CID 153377066
N-(cyclopropylmethyl)-1-(2-methyl-5-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenamine
CID 146284401
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284062
N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284565
6-ethyl-2-methyl-3-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene
CID 131993769
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
1-pentyl-4-[4-[(E)-2-(4-prop-1-en-2-ylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 142281934
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284145
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
2-(butanoylamino)-3-N-butyl-5-N-[2-(4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284097
N-butyl-5-methylthiophene-2-carboxamide;penta-1,4-diene
CID 143748403
2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284159

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
The IUPAC name of but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine (CID 153377094) is but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine.
What is the SMILES notation for but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
The canonical SMILES for but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine is C=C(NCCCC)c1c(C)sc2c1CC(C(=C)C)CC2.C=CC1CC1.C=CCC.
What is the InChIKey of but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
The InChIKey is GAVLQQMROIHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS.C5H8.C4H8/c1-6-7-10-19-13(4)18-14(5)20-17-9-8-15(12(2)3)11-16(17)18;1-2-5-3-4-5;1-3-4-2/h15,19H,2,4,6-11H2,1,3,5H3;2,5H,1,3-4H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine has a molecular weight of 413.72 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine is sourced from PubChem (CID 153377094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).