3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide

C15H12BrClFNOS — CID 107952045

IUPAC3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrClFNOS/c1-2-7-19(9-11-4-6-14(17)21-11)15(20)10-3-5-13(18)12(16)8-10/h2-6,8H,1,7,9H2
InChIKeyBBLMGBWRVXSVHF-UHFFFAOYSA-N
MW388.69 g/mol
LogP5.13
Rot. Bonds5

About 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide

3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 107952045) has the molecular formula C15H12BrClFNOS and a molecular weight of 388.69 g/mol. Its IUPAC name is 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
PubChem CID107952045
Molecular FormulaC15H12BrClFNOS
Molecular Weight388.69 g/mol
Exact Mass386.95
IUPAC Name3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrClFNOS/c1-2-7-19(9-11-4-6-14(17)21-11)15(20)10-3-5-13(18)12(16)8-10/h2-6,8H,1,7,9H2
InChIKeyBBLMGBWRVXSVHF-UHFFFAOYSA-N
XLogP5.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.69
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 78792313
N-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-N-prop-2-enylpyridine-3-carboxamide
CID 63973559
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide
CID 81109883
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylbenzamide
CID 65311698
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
N-[(5-chlorothiophen-2-yl)methyl]-4-(methoxyiminomethyl)-N-prop-2-enylbenzamide
CID 102603636
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
CID 107982446
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide (CID 107952045) is 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide?
The InChIKey is BBLMGBWRVXSVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNOS/c1-2-7-19(9-11-4-6-14(17)21-11)15(20)10-3-5-13(18)12(16)8-10/h2-6,8H,1,7,9H2.
What are the key properties of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide?
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 388.69 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 107952045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).