3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide

C16H19BrNO4PS — CID 3806368

IUPAC3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)c2sccc2Br)cc1)OCC
InChIInChI=1S/C16H19BrNO4PS/c1-3-21-23(20,22-4-2)11-12-5-7-13(8-6-12)18-16(19)15-14(17)9-10-24-15/h5-10H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyIYQHQHNMAGOZTE-UHFFFAOYSA-N
MW432.28 g/mol
LogP5.53
Rot. Bonds8

About 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide

3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide (PubChem CID 3806368) has the molecular formula C16H19BrNO4PS and a molecular weight of 432.28 g/mol. Its IUPAC name is 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide
PubChem CID3806368
Molecular FormulaC16H19BrNO4PS
Molecular Weight432.28 g/mol
Exact Mass431.00
IUPAC Name3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)c2sccc2Br)cc1)OCC
InChIInChI=1S/C16H19BrNO4PS/c1-3-21-23(20,22-4-2)11-12-5-7-13(8-6-12)18-16(19)15-14(17)9-10-24-15/h5-10H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyIYQHQHNMAGOZTE-UHFFFAOYSA-N
XLogP5.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 3503064
methyl 2-[4-[(3-bromothiophene-2-carbonyl)amino]phenoxy]acetate
CID 60789152
3-bromo-N-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 47231538
N-[4-(diethoxyphosphorylmethyl)phenyl]naphthalene-2-carboxamide
CID 19700500
3-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 77007126
N-[4-(bromomethyl)phenyl]-3-ethylthiophene-2-carboxamide
CID 114310919
3-amino-N-(4-ethylphenyl)thiophene-2-carboxamide
CID 61089660
N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 3827368
2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
CID 113281061
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
N-(4-bromophenyl)-2-diethoxyphosphorylacetamide
CID 56955833
3-bromo-N-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]thiophene-2-carboxamide
CID 60967049

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide (CID 3806368) is 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide is CCOP(=O)(Cc1ccc(NC(=O)c2sccc2Br)cc1)OCC.
What is the InChIKey of 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is IYQHQHNMAGOZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrNO4PS/c1-3-21-23(20,22-4-2)11-12-5-7-13(8-6-12)18-16(19)15-14(17)9-10-24-15/h5-10H,3-4,11H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide?
3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 432.28 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(diethoxyphosphorylmethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3806368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).