4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide

C22H22BrN3O3S — CID 2433900

IUPAC4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NCc2ccccc2)sc(C(=O)c2cccc(Br)c2)c1N
InChIInChI=1S/C22H22BrN3O3S/c1-29-11-10-25-21(28)17-18(24)20(19(27)15-8-5-9-16(23)12-15)30-22(17)26-13-14-6-3-2-4-7-14/h2-9,12,26H,10-11,13,24H2,1H3,(H,25,28)
InChIKeyMEJNLRWDIBHOLS-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.31
Rot. Bonds9

About 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide

4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide (PubChem CID 2433900) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
PubChem CID2433900
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NCc2ccccc2)sc(C(=O)c2cccc(Br)c2)c1N
InChIInChI=1S/C22H22BrN3O3S/c1-29-11-10-25-21(28)17-18(24)20(19(27)15-8-5-9-16(23)12-15)30-22(17)26-13-14-6-3-2-4-7-14/h2-9,12,26H,10-11,13,24H2,1H3,(H,25,28)
InChIKeyMEJNLRWDIBHOLS-UHFFFAOYSA-N
XLogP4.31
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2-methoxyethylamino)-4-N-methyl-2-N-propylthiophene-2,4-dicarboxamide
CID 103423352
N-[2-(benzylsulfamoyl)ethyl]-3-bromobenzamide
CID 55726600
3-[6-(benzylamino)pyridazin-3-yl]-N-(2-methoxyethyl)benzamide
CID 50815961
3-bromo-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108539697
3-amino-5-(benzylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103424930
3-bromo-N-[[4-(methoxymethyl)phenyl]methyl]benzamide
CID 39271149
1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103507864
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
[3-(2-methoxyethyl)phenyl]-phenylmethanone
CID 91307514
4-N-benzyl-2-N-(2-methoxyethyl)pyridine-2,4-dicarboxamide
CID 109082319

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide (CID 2433900) is 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide is COCCNC(=O)c1c(NCc2ccccc2)sc(C(=O)c2cccc(Br)c2)c1N.
What is the InChIKey of 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide?
The InChIKey is MEJNLRWDIBHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-29-11-10-25-21(28)17-18(24)20(19(27)15-8-5-9-16(23)12-15)30-22(17)26-13-14-6-3-2-4-7-14/h2-9,12,26H,10-11,13,24H2,1H3,(H,25,28).
What are the key properties of 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide?
4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide has a molecular weight of 488.41 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide is sourced from PubChem (CID 2433900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).