1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine

C24H22ClNOS2 — CID 70240153

IUPAC1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine
SMILESC=C(NCCOC)c1cccc(-c2cccc3cc(Cc4ccc(Cl)s4)sc23)c1
InChIInChI=1S/C24H22ClNOS2/c1-16(26-11-12-27-2)17-5-3-6-18(13-17)22-8-4-7-19-14-21(29-24(19)22)15-20-9-10-23(25)28-20/h3-10,13-14,26H,1,11-12,15H2,2H3
InChIKeySFZYBAHVMVNQBN-UHFFFAOYSA-N
MW440.03 g/mol
LogP7.08
Rot. Bonds8

About 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine

1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine (PubChem CID 70240153) has the molecular formula C24H22ClNOS2 and a molecular weight of 440.03 g/mol. Its IUPAC name is 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine.

Molecular Properties

Compound Name1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine
PubChem CID70240153
Molecular FormulaC24H22ClNOS2
Molecular Weight440.03 g/mol
Exact Mass439.08
IUPAC Name1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine
SMILESC=C(NCCOC)c1cccc(-c2cccc3cc(Cc4ccc(Cl)s4)sc23)c1
InChIInChI=1S/C24H22ClNOS2/c1-16(26-11-12-27-2)17-5-3-6-18(13-17)22-8-4-7-19-14-21(29-24(19)22)15-20-9-10-23(25)28-20/h3-10,13-14,26H,1,11-12,15H2,2H3
InChIKeySFZYBAHVMVNQBN-UHFFFAOYSA-N
XLogP7.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine?
The IUPAC name of 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine (CID 70240153) is 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine.
What is the SMILES notation for 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine?
The canonical SMILES for 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine is C=C(NCCOC)c1cccc(-c2cccc3cc(Cc4ccc(Cl)s4)sc23)c1.
What is the InChIKey of 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine?
The InChIKey is SFZYBAHVMVNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNOS2/c1-16(26-11-12-27-2)17-5-3-6-18(13-17)22-8-4-7-19-14-21(29-24(19)22)15-20-9-10-23(25)28-20/h3-10,13-14,26H,1,11-12,15H2,2H3.
What are the key properties of 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine?
1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine has a molecular weight of 440.03 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine is sourced from PubChem (CID 70240153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).