N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide

C30H27N3O3S — CID 23648264

IUPACN-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)ccc3N)cc2)cc1OC
InChIInChI=1S/C30H27N3O3S/c1-35-26-14-12-23(17-27(26)36-2)32-18-19-7-9-20(10-8-19)30(34)33-25-15-22(11-13-24(25)31)29-16-21-5-3-4-6-28(21)37-29/h3-17,32H,18,31H2,1-2H3,(H,33,34)
InChIKeyCISMQRPDZBSKFR-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.03
Rot. Bonds8

About N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide

N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide (PubChem CID 23648264) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
PubChem CID23648264
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC NameN-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)ccc3N)cc2)cc1OC
InChIInChI=1S/C30H27N3O3S/c1-35-26-14-12-23(17-27(26)36-2)32-18-19-7-9-20(10-8-19)30(34)33-25-15-22(11-13-24(25)31)29-16-21-5-3-4-6-28(21)37-29/h3-17,32H,18,31H2,1-2H3,(H,33,34)
InChIKeyCISMQRPDZBSKFR-UHFFFAOYSA-N
XLogP7.03
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The IUPAC name of N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide (CID 23648264) is N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide.
What is the SMILES notation for N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The canonical SMILES for N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)ccc3N)cc2)cc1OC.
What is the InChIKey of N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The InChIKey is CISMQRPDZBSKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-35-26-14-12-23(17-27(26)36-2)32-18-19-7-9-20(10-8-19)30(34)33-25-15-22(11-13-24(25)31)29-16-21-5-3-4-6-28(21)37-29/h3-17,32H,18,31H2,1-2H3,(H,33,34).
What are the key properties of N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide has a molecular weight of 509.63 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(1-benzothiophen-2-yl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide is sourced from PubChem (CID 23648264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).