N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H16INOS — CID 82695600

IUPACN-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@@H](NC1CCCc2sc(I)cc21)c1ccco1
InChIInChI=1S/C14H16INOS/c1-9(12-5-3-7-17-12)16-11-4-2-6-13-10(11)8-14(15)18-13/h3,5,7-9,11,16H,2,4,6H2,1H3/t9-,11?/m1/s1
InChIKeyYIHSEMPDYITCJI-BFHBGLAWSA-N
MW373.26 g/mol
LogP4.67
Rot. Bonds3

About N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82695600) has the molecular formula C14H16INOS and a molecular weight of 373.26 g/mol. Its IUPAC name is N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82695600
Molecular FormulaC14H16INOS
Molecular Weight373.26 g/mol
Exact Mass373.00
IUPAC NameN-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@@H](NC1CCCc2sc(I)cc21)c1ccco1
InChIInChI=1S/C14H16INOS/c1-9(12-5-3-7-17-12)16-11-4-2-6-13-10(11)8-14(15)18-13/h3,5,7-9,11,16H,2,4,6H2,1H3/t9-,11?/m1/s1
InChIKeyYIHSEMPDYITCJI-BFHBGLAWSA-N
XLogP4.67
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(furan-2-yl)propan-2-yl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687266
N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690093
N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687055
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696628
2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687262
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208303
(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
CID 82689643
2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686173
2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687061
N-(1-cyclopropylpropan-2-yl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690638
2-iodo-N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106209184

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82695600) is N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C[C@@H](NC1CCCc2sc(I)cc21)c1ccco1.
What is the InChIKey of N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is YIHSEMPDYITCJI-BFHBGLAWSA-N. The full InChI is InChI=1S/C14H16INOS/c1-9(12-5-3-7-17-12)16-11-4-2-6-13-10(11)8-14(15)18-13/h3,5,7-9,11,16H,2,4,6H2,1H3/t9-,11?/m1/s1.
What are the key properties of N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 373.26 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82695600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).