N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide

C20H21N3O3S — CID 10199976

IUPACN-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cscc3N)cc2)cc1OC
InChIInChI=1S/C20H21N3O3S/c1-25-18-8-7-15(9-19(18)26-2)22-10-13-3-5-14(6-4-13)20(24)23-17-12-27-11-16(17)21/h3-9,11-12,22H,10,21H2,1-2H3,(H,23,24)
InChIKeyLSTDEIVEHZHNJF-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.21
Rot. Bonds7

About N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide

N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (PubChem CID 10199976) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
PubChem CID10199976
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cscc3N)cc2)cc1OC
InChIInChI=1S/C20H21N3O3S/c1-25-18-8-7-15(9-19(18)26-2)22-10-13-3-5-14(6-4-13)20(24)23-17-12-27-11-16(17)21/h3-9,11-12,22H,10,21H2,1-2H3,(H,23,24)
InChIKeyLSTDEIVEHZHNJF-UHFFFAOYSA-N
XLogP4.21
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The IUPAC name of N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (CID 10199976) is N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.
What is the SMILES notation for N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The canonical SMILES for N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cscc3N)cc2)cc1OC.
What is the InChIKey of N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The InChIKey is LSTDEIVEHZHNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-25-18-8-7-15(9-19(18)26-2)22-10-13-3-5-14(6-4-13)20(24)23-17-12-27-11-16(17)21/h3-9,11-12,22H,10,21H2,1-2H3,(H,23,24).
What are the key properties of N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminothiophen-3-yl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is sourced from PubChem (CID 10199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).