2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H14INS2 — CID 82689840

IUPAC2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2NCc1ccsc1
InChIInChI=1S/C13H14INS2/c14-13-6-10-11(2-1-3-12(10)17-13)15-7-9-4-5-16-8-9/h4-6,8,11,15H,1-3,7H2
InChIKeyXHUGMFKWUYZSJG-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.58
Rot. Bonds3

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

2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689840) has the molecular formula C13H14INS2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689840
Molecular FormulaC13H14INS2
Molecular Weight375.30 g/mol
Exact Mass374.96
IUPAC Name2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2NCc1ccsc1
InChIInChI=1S/C13H14INS2/c14-13-6-10-11(2-1-3-12(10)17-13)15-7-9-4-5-16-8-9/h4-6,8,11,15H,1-3,7H2
InChIKeyXHUGMFKWUYZSJG-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.58
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-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690069
2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011610
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
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
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689733
N-cyclopropyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686761
2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114168997
2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689738
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
CID 82686031

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689840) is 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Ic1cc2c(s1)CCCC2NCc1ccsc1.
What is the InChIKey of 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XHUGMFKWUYZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INS2/c14-13-6-10-11(2-1-3-12(10)17-13)15-7-9-4-5-16-8-9/h4-6,8,11,15H,1-3,7H2.
What are the key properties of 2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 375.30 g/mol, XLogP of 4.58, 3 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-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).