1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine

C18H16ClNS — CID 63450258

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
SMILESClc1c(CNCC2Cc3ccccc32)sc2ccccc12
InChIInChI=1S/C18H16ClNS/c19-18-15-7-3-4-8-16(15)21-17(18)11-20-10-13-9-12-5-1-2-6-14(12)13/h1-8,13,20H,9-11H2
InChIKeyWZLCFYXOEAGFKP-UHFFFAOYSA-N
MW313.85 g/mol
LogP4.98
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine (PubChem CID 63450258) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
PubChem CID63450258
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
SMILESClc1c(CNCC2Cc3ccccc32)sc2ccccc12
InChIInChI=1S/C18H16ClNS/c19-18-15-7-3-4-8-16(15)21-17(18)11-20-10-13-9-12-5-1-2-6-14(12)13/h1-8,13,20H,9-11H2
InChIKeyWZLCFYXOEAGFKP-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine with MolForge

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Related Compounds

(1-Benzo[b]thiophen-2-yl-cyclohexyl)-cyclobutylmethyl-amine
CID 11779520
1-(3-Chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 71116005
(1)Benzothieno(3,2-c)pyridine, 1,2,3,4-tetrahydro-8-chloro-3-methyl-4-phenyl-
CID 3053917
2-(5-chloro-2-phenyl-1-benzothiophen-3-yl)-N-methylethanamine
CID 12412172
5-Chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 71115948
1-(3-Chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 71115956
1-(3-Chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 71115994
1-(3-Chloro-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 71131311
6-Chloro-1,2,3,4-tetrahydro(1)benzothieno(2,3-c)pyridine
CID 283181
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 53532737
(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 93418781
(3-Chlorobenzo[b]thiophen-2-ylmethyl)methylamine
CID 6424818

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine (CID 63450258) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine is Clc1c(CNCC2Cc3ccccc32)sc2ccccc12.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine?
The InChIKey is WZLCFYXOEAGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c19-18-15-7-3-4-8-16(15)21-17(18)11-20-10-13-9-12-5-1-2-6-14(12)13/h1-8,13,20H,9-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine has a molecular weight of 313.85 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 63450258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).