2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H12INS2 — CID 82690069

IUPAC2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2Nc1ccsc1
InChIInChI=1S/C12H12INS2/c13-12-6-9-10(2-1-3-11(9)16-12)14-8-4-5-15-7-8/h4-7,10,14H,1-3H2
InChIKeyXEZNQZWYYQUIJL-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.90
Rot. Bonds2

About 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690069) has the molecular formula C12H12INS2 and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690069
Molecular FormulaC12H12INS2
Molecular Weight361.27 g/mol
Exact Mass360.95
IUPAC Name2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2Nc1ccsc1
InChIInChI=1S/C12H12INS2/c13-12-6-9-10(2-1-3-11(9)16-12)14-8-4-5-15-7-8/h4-7,10,14H,1-3H2
InChIKeyXEZNQZWYYQUIJL-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686752
2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689840
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
CID 82687025
2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686767
[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea
CID 82012746
5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one
CID 82012022
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
CID 82689715
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690346

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690069) is 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Ic1cc2c(s1)CCCC2Nc1ccsc1.
What is the InChIKey of 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XEZNQZWYYQUIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INS2/c13-12-6-9-10(2-1-3-11(9)16-12)14-8-4-5-15-7-8/h4-7,10,14H,1-3H2.
What are the key properties of 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 361.27 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).