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

C16H15BrClNOS — CID 81109883

IUPAC2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C16H15BrClNOS/c1-3-8-19(10-12-5-7-15(18)21-12)16(20)13-9-11(2)4-6-14(13)17/h3-7,9H,1,8,10H2,2H3
InChIKeyANANKNDAGNXMEB-UHFFFAOYSA-N
MW384.73 g/mol
LogP5.30
Rot. Bonds5

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

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide (PubChem CID 81109883) has the molecular formula C16H15BrClNOS and a molecular weight of 384.73 g/mol. Its IUPAC name is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide
PubChem CID81109883
Molecular FormulaC16H15BrClNOS
Molecular Weight384.73 g/mol
Exact Mass382.97
IUPAC Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C16H15BrClNOS/c1-3-8-19(10-12-5-7-15(18)21-12)16(20)13-9-11(2)4-6-14(13)17/h3-7,9H,1,8,10H2,2H3
InChIKeyANANKNDAGNXMEB-UHFFFAOYSA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.73
LogP ≤ 55.30
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

5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylbenzamide
CID 65311698
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
CID 107982446
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 107952045
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 60646068
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-4-carboxamide
CID 66482946
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432
N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
CID 30438087
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide (CID 81109883) is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide?
The InChIKey is ANANKNDAGNXMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNOS/c1-3-8-19(10-12-5-7-15(18)21-12)16(20)13-9-11(2)4-6-14(13)17/h3-7,9H,1,8,10H2,2H3.
What are the key properties of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide?
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide has a molecular weight of 384.73 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 81109883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).