2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide

C14H11Br2NO3S — CID 107962373

IUPAC2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(C2OCCO2)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C14H11Br2NO3S/c15-11-7-10(12(16)21-11)13(18)17-9-3-1-8(2-4-9)14-19-5-6-20-14/h1-4,7,14H,5-6H2,(H,17,18)
InChIKeyYFPMDMJWNQPWQX-UHFFFAOYSA-N
MW433.12 g/mol
LogP4.57
Rot. Bonds3

About 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide

2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 107962373) has the molecular formula C14H11Br2NO3S and a molecular weight of 433.12 g/mol. Its IUPAC name is 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID107962373
Molecular FormulaC14H11Br2NO3S
Molecular Weight433.12 g/mol
Exact Mass430.88
IUPAC Name2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(C2OCCO2)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C14H11Br2NO3S/c15-11-7-10(12(16)21-11)13(18)17-9-3-1-8(2-4-9)14-19-5-6-20-14/h1-4,7,14H,5-6H2,(H,17,18)
InChIKeyYFPMDMJWNQPWQX-UHFFFAOYSA-N
XLogP4.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.12
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzamide
CID 110732804
N-[4-(1,3-dioxolan-2-yl)phenyl]-2-methoxybenzamide
CID 110732808
3-chloro-N-[4-(1,3-dioxolan-2-yl)phenyl]pyridine-4-carboxamide
CID 106913068
2,5-dibromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]thiophene-3-carboxamide
CID 103776755
N-[4-(1,3-dioxolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 110732799
N-(4-amino-3-methoxyphenyl)-2,5-dibromothiophene-3-carboxamide
CID 103805348
N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
N-[4-(1,3-dioxolan-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 110745346
2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
CID 107965169
2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide
CID 107966238
4-amino-N-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 106909746
5-[(2,5-dibromothiophene-3-carbonyl)amino]pyridine-3-carboxylic acid
CID 114019626

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide (CID 107962373) is 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide is O=C(Nc1ccc(C2OCCO2)cc1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is YFPMDMJWNQPWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3S/c15-11-7-10(12(16)21-11)13(18)17-9-3-1-8(2-4-9)14-19-5-6-20-14/h1-4,7,14H,5-6H2,(H,17,18).
What are the key properties of 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide?
2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 433.12 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[4-(1,3-dioxolan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 107962373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).