N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H22INS — CID 82696534

IUPACN-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@H](NC1CCCc2sc(I)cc21)C1CCCC1
InChIInChI=1S/C15H22INS/c1-10(11-5-2-3-6-11)17-13-7-4-8-14-12(13)9-15(16)18-14/h9-11,13,17H,2-8H2,1H3/t10-,13?/m0/s1
InChIKeyBNKALFUUMLGOID-NKUHCKNESA-N
MW375.32 g/mol
LogP4.90
Rot. Bonds3

About N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82696534) has the molecular formula C15H22INS and a molecular weight of 375.32 g/mol. Its IUPAC name is N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82696534
Molecular FormulaC15H22INS
Molecular Weight375.32 g/mol
Exact Mass375.05
IUPAC NameN-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@H](NC1CCCc2sc(I)cc21)C1CCCC1
InChIInChI=1S/C15H22INS/c1-10(11-5-2-3-6-11)17-13-7-4-8-14-12(13)9-15(16)18-14/h9-11,13,17H,2-8H2,1H3/t10-,13?/m0/s1
InChIKeyBNKALFUUMLGOID-NKUHCKNESA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82696534) is N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C[C@H](NC1CCCc2sc(I)cc21)C1CCCC1.
What is the InChIKey of N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is BNKALFUUMLGOID-NKUHCKNESA-N. The full InChI is InChI=1S/C15H22INS/c1-10(11-5-2-3-6-11)17-13-7-4-8-14-12(13)9-15(16)18-14/h9-11,13,17H,2-8H2,1H3/t10-,13?/m0/s1.
What are the key properties of N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 375.32 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82696534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).