N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide

C18H21BrN2O3S — CID 39757384

IUPACN-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C18H21BrN2O3S/c1-21(12-13-11-14(19)7-8-15(13)24-2)17(22)6-3-9-20-18(23)16-5-4-10-25-16/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,(H,20,23)
InChIKeyZYLWBKKVSHSMJQ-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.69
Rot. Bonds8

About N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 39757384) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID39757384
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC NameN-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C18H21BrN2O3S/c1-21(12-13-11-14(19)7-8-15(13)24-2)17(22)6-3-9-20-18(23)16-5-4-10-25-16/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,(H,20,23)
InChIKeyZYLWBKKVSHSMJQ-UHFFFAOYSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 32761132
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 29416457
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
N-[3-[(4-bromothiophen-2-yl)methyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55742991
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51233336
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 78794285
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
N-[3-[(5-bromothiophen-3-yl)methyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 86839463

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide (CID 39757384) is N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide is COc1ccc(Br)cc1CN(C)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is ZYLWBKKVSHSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-21(12-13-11-14(19)7-8-15(13)24-2)17(22)6-3-9-20-18(23)16-5-4-10-25-16/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,(H,20,23).
What are the key properties of N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 425.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 39757384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).