2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H26IN3S — CID 82687483

IUPAC2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCN1CCN(CCCNC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C16H26IN3S/c1-19-8-10-20(11-9-19)7-3-6-18-14-4-2-5-15-13(14)12-16(17)21-15/h12,14,18H,2-11H2,1H3
InChIKeyHRQUMJPSQNWUBX-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.96
Rot. Bonds5

About 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687483) has the molecular formula C16H26IN3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687483
Molecular FormulaC16H26IN3S
Molecular Weight419.38 g/mol
Exact Mass419.09
IUPAC Name2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCN1CCN(CCCNC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C16H26IN3S/c1-19-8-10-20(11-9-19)7-3-6-18-14-4-2-5-15-13(14)12-16(17)21-15/h12,14,18H,2-11H2,1H3
InChIKeyHRQUMJPSQNWUBX-UHFFFAOYSA-N
XLogP2.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687483) is 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CN1CCN(CCCNC2CCCc3sc(I)cc32)CC1.
What is the InChIKey of 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HRQUMJPSQNWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN3S/c1-19-8-10-20(11-9-19)7-3-6-18-14-4-2-5-15-13(14)12-16(17)21-15/h12,14,18H,2-11H2,1H3.
What are the key properties of 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 419.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).