N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine

C12H13IN2S — CID 82689715

IUPACN-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
SMILESIc1cc2c(s1)CCCC2Nn1cccc1
InChIInChI=1S/C12H13IN2S/c13-12-8-9-10(4-3-5-11(9)16-12)14-15-6-1-2-7-15/h1-2,6-8,10,14H,3-5H2
InChIKeyLODDUYCTDKGJKZ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.78
Rot. Bonds2

About N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine

N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine (PubChem CID 82689715) has the molecular formula C12H13IN2S and a molecular weight of 344.22 g/mol. Its IUPAC name is N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine.

Molecular Properties

Compound NameN-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
PubChem CID82689715
Molecular FormulaC12H13IN2S
Molecular Weight344.22 g/mol
Exact Mass343.98
IUPAC NameN-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
SMILESIc1cc2c(s1)CCCC2Nn1cccc1
InChIInChI=1S/C12H13IN2S/c13-12-8-9-10(4-3-5-11(9)16-12)14-15-6-1-2-7-15/h1-2,6-8,10,14H,3-5H2
InChIKeyLODDUYCTDKGJKZ-UHFFFAOYSA-N
XLogP3.78
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.78
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

N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690346
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686752
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
CID 82690321
1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 82012027
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 113479751
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690093
2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687483

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine?
The IUPAC name of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine (CID 82689715) is N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine.
What is the SMILES notation for N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine?
The canonical SMILES for N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine is Ic1cc2c(s1)CCCC2Nn1cccc1.
What is the InChIKey of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine?
The InChIKey is LODDUYCTDKGJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2S/c13-12-8-9-10(4-3-5-11(9)16-12)14-15-6-1-2-7-15/h1-2,6-8,10,14H,3-5H2.
What are the key properties of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine?
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine has a molecular weight of 344.22 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine is sourced from PubChem (CID 82689715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).