N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C17H23NOS — CID 146284515

IUPACN-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESC=C(OCC)c1c(NC(=C)C2CC2)sc2c1CCCC2
InChIInChI=1S/C17H23NOS/c1-4-19-12(3)16-14-7-5-6-8-15(14)20-17(16)18-11(2)13-9-10-13/h13,18H,2-10H2,1H3
InChIKeyYWJHTLDMOSQELW-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.97
Rot. Bonds6

About N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 146284515) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID146284515
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameN-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESC=C(OCC)c1c(NC(=C)C2CC2)sc2c1CCCC2
InChIInChI=1S/C17H23NOS/c1-4-19-12(3)16-14-7-5-6-8-15(14)20-17(16)18-11(2)13-9-10-13/h13,18H,2-10H2,1H3
InChIKeyYWJHTLDMOSQELW-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521670
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1103430

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 146284515) is N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is C=C(OCC)c1c(NC(=C)C2CC2)sc2c1CCCC2.
What is the InChIKey of N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is YWJHTLDMOSQELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-4-19-12(3)16-14-7-5-6-8-15(14)20-17(16)18-11(2)13-9-10-13/h13,18H,2-10H2,1H3.
What are the key properties of N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 289.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethenyl)-3-(1-ethoxyethenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 146284515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).