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

C16H17BrClNOS — CID 82012021

IUPAC2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCOc1ccc(NC2CCCc3sc(Br)cc32)cc1Cl
InChIInChI=1S/C16H17BrClNOS/c1-2-20-14-7-6-10(8-12(14)18)19-13-4-3-5-15-11(13)9-16(17)21-15/h6-9,13,19H,2-5H2,1H3
InChIKeySKLYEPOTCQSSDK-UHFFFAOYSA-N
MW386.74 g/mol
LogP6.05
Rot. Bonds4

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

2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82012021) has the molecular formula C16H17BrClNOS and a molecular weight of 386.74 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82012021
Molecular FormulaC16H17BrClNOS
Molecular Weight386.74 g/mol
Exact Mass384.99
IUPAC Name2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCOc1ccc(NC2CCCc3sc(Br)cc32)cc1Cl
InChIInChI=1S/C16H17BrClNOS/c1-2-20-14-7-6-10(8-12(14)18)19-13-4-3-5-15-11(13)9-16(17)21-15/h6-9,13,19H,2-5H2,1H3
InChIKeySKLYEPOTCQSSDK-UHFFFAOYSA-N
XLogP6.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.74
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010961
2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686874
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
5-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-chlorobenzamide
CID 82686883
N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-ethoxypyridin-3-amine
CID 82690731
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083347
2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107571973
2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
CID 82010776
2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686930
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104860046
2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107631990

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82012021) is 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCOc1ccc(NC2CCCc3sc(Br)cc32)cc1Cl.
What is the InChIKey of 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SKLYEPOTCQSSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNOS/c1-2-20-14-7-6-10(8-12(14)18)19-13-4-3-5-15-11(13)9-16(17)21-15/h6-9,13,19H,2-5H2,1H3.
What are the key properties of 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 386.74 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82012021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).