N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide

C18H20BrN3O4S — CID 6909159

IUPACN-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccs2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C18H20BrN3O4S/c1-4-25-14-9-12(10-20-21-18(24)15-6-5-7-27-15)8-13(19)17(14)26-11-16(23)22(2)3/h5-10H,4,11H2,1-3H3,(H,21,24)/b20-10+
InChIKeyTVFYHLXXBBPKKY-KEBDBYFISA-N
MW454.35 g/mol
LogP3.14
Rot. Bonds8

About N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide (PubChem CID 6909159) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
PubChem CID6909159
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC NameN-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccs2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C18H20BrN3O4S/c1-4-25-14-9-12(10-20-21-18(24)15-6-5-7-27-15)8-13(19)17(14)26-11-16(23)22(2)3/h5-10H,4,11H2,1-3H3,(H,21,24)/b20-10+
InChIKeyTVFYHLXXBBPKKY-KEBDBYFISA-N
XLogP3.14
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 6893167
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide
CID 21380084
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 39378717
tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 2692487
2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 16553587
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556257
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909101
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide (CID 6909159) is N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cccs2)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is TVFYHLXXBBPKKY-KEBDBYFISA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-4-25-14-9-12(10-20-21-18(24)15-6-5-7-27-15)8-13(19)17(14)26-11-16(23)22(2)3/h5-10H,4,11H2,1-3H3,(H,21,24)/b20-10+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 454.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6909159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).