N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H20ClNOS — CID 114183564

IUPACN-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC=CCCOCCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H20ClNOS/c1-2-3-8-17-9-7-16-12-5-4-6-13-11(12)10-14(15)18-13/h2,10,12,16H,1,3-9H2
InChIKeyHGRULRUHOMNJRU-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.96
Rot. Bonds7

About N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114183564) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114183564
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC NameN-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC=CCCOCCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H20ClNOS/c1-2-3-8-17-9-7-16-12-5-4-6-13-11(12)10-14(15)18-13/h2,10,12,16H,1,3-9H2
InChIKeyHGRULRUHOMNJRU-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687043
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylethanesulfonamide
CID 114174798
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine
CID 104530451
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690126

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114183564) is N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C=CCCOCCNC1CCCc2sc(Cl)cc21.
What is the InChIKey of N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HGRULRUHOMNJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-2-3-8-17-9-7-16-12-5-4-6-13-11(12)10-14(15)18-13/h2,10,12,16H,1,3-9H2.
What are the key properties of N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 285.84 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114183564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).