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

C15H15IN2O2S — CID 82011610

IUPAC2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C15H15IN2O2S/c16-15-8-12-13(2-1-3-14(12)21-15)17-9-10-4-6-11(7-5-10)18(19)20/h4-8,13,17H,1-3,9H2
InChIKeyRPJIMIKVHDTUFD-UHFFFAOYSA-N
MW414.27 g/mol
LogP4.43
Rot. Bonds4

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

2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011610) has the molecular formula C15H15IN2O2S and a molecular weight of 414.27 g/mol. Its IUPAC name is 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011610
Molecular FormulaC15H15IN2O2S
Molecular Weight414.27 g/mol
Exact Mass413.99
IUPAC Name2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C15H15IN2O2S/c16-15-8-12-13(2-1-3-14(12)21-15)17-9-10-4-6-11(7-5-10)18(19)20/h4-8,13,17H,1-3,9H2
InChIKeyRPJIMIKVHDTUFD-UHFFFAOYSA-N
XLogP4.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011612
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
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-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686548
4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
CID 82689880
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 23298449
N-cyclopropyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686761
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
CID 82686031
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011610) is 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=[N+]([O-])c1ccc(CNC2CCCc3sc(I)cc32)cc1.
What is the InChIKey of 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RPJIMIKVHDTUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2S/c16-15-8-12-13(2-1-3-14(12)21-15)17-9-10-4-6-11(7-5-10)18(19)20/h4-8,13,17H,1-3,9H2.
What are the key properties of 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 414.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).