2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine

C19H18INS2 — CID 170385548

IUPAC2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine
SMILESCc1sc2c(c1C)C(I)CC(Cc1cc3c(N)cccc3s1)=C2
InChIInChI=1S/C19H18INS2/c1-10-11(2)22-18-8-12(7-15(20)19(10)18)6-13-9-14-16(21)4-3-5-17(14)23-13/h3-5,8-9,15H,6-7,21H2,1-2H3
InChIKeyPGEWMWRTZDJEQC-UHFFFAOYSA-N
MW451.40 g/mol
LogP6.67
Rot. Bonds2

About 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine

2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine (PubChem CID 170385548) has the molecular formula C19H18INS2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine
PubChem CID170385548
Molecular FormulaC19H18INS2
Molecular Weight451.40 g/mol
Exact Mass450.99
IUPAC Name2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine
SMILESCc1sc2c(c1C)C(I)CC(Cc1cc3c(N)cccc3s1)=C2
InChIInChI=1S/C19H18INS2/c1-10-11(2)22-18-8-12(7-15(20)19(10)18)6-13-9-14-16(21)4-3-5-17(14)23-13/h3-5,8-9,15H,6-7,21H2,1-2H3
InChIKeyPGEWMWRTZDJEQC-UHFFFAOYSA-N
XLogP6.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine?
The IUPAC name of 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine (CID 170385548) is 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine.
What is the SMILES notation for 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine?
The canonical SMILES for 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine is Cc1sc2c(c1C)C(I)CC(Cc1cc3c(N)cccc3s1)=C2.
What is the InChIKey of 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine?
The InChIKey is PGEWMWRTZDJEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INS2/c1-10-11(2)22-18-8-12(7-15(20)19(10)18)6-13-9-14-16(21)4-3-5-17(14)23-13/h3-5,8-9,15H,6-7,21H2,1-2H3.
What are the key properties of 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine?
2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine has a molecular weight of 451.40 g/mol, XLogP of 6.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine is sourced from PubChem (CID 170385548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).