6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine

C29H28N2O4S2 — CID 156750539

IUPAC6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine
SMILESCON(C)C.CON(C)C(=O)c1cc2ccc(-c3ccccc3-c3ccc4cc(C=O)sc4c3)cc2s1
InChIInChI=1S/C26H19NO3S2.C3H9NO/c1-27(30-2)26(29)25-14-19-10-8-17(13-24(19)32-25)22-6-4-3-5-21(22)16-7-9-18-11-20(15-28)31-23(18)12-16;1-4(2)5-3/h3-15H,1-2H3;1-3H3
InChIKeyVDEQJAGYTWUFGQ-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.01
Rot. Bonds6

About 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine

6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine (PubChem CID 156750539) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine.

Molecular Properties

Compound Name6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine
PubChem CID156750539
Molecular FormulaC29H28N2O4S2
Molecular Weight532.69 g/mol
Exact Mass532.15
IUPAC Name6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine
SMILESCON(C)C.CON(C)C(=O)c1cc2ccc(-c3ccccc3-c3ccc4cc(C=O)sc4c3)cc2s1
InChIInChI=1S/C26H19NO3S2.C3H9NO/c1-27(30-2)26(29)25-14-19-10-8-17(13-24(19)32-25)22-6-4-3-5-21(22)16-7-9-18-11-20(15-28)31-23(18)12-16;1-4(2)5-3/h3-15H,1-2H3;1-3H3
InChIKeyVDEQJAGYTWUFGQ-UHFFFAOYSA-N
XLogP7.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine?
The IUPAC name of 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine (CID 156750539) is 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine.
What is the SMILES notation for 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine?
The canonical SMILES for 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine is CON(C)C.CON(C)C(=O)c1cc2ccc(-c3ccccc3-c3ccc4cc(C=O)sc4c3)cc2s1.
What is the InChIKey of 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine?
The InChIKey is VDEQJAGYTWUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S2.C3H9NO/c1-27(30-2)26(29)25-14-19-10-8-17(13-24(19)32-25)22-6-4-3-5-21(22)16-7-9-18-11-20(15-28)31-23(18)12-16;1-4(2)5-3/h3-15H,1-2H3;1-3H3.
What are the key properties of 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine?
6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine has a molecular weight of 532.69 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-formyl-1-benzothiophen-6-yl)phenyl]-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide;N-methoxy-N-methylmethanamine is sourced from PubChem (CID 156750539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).