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

C16H15BrClNOS — CID 107982446

IUPAC2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(C)c1Br
InChIInChI=1S/C16H15BrClNOS/c1-3-9-19(10-12-7-8-14(18)21-12)16(20)13-6-4-5-11(2)15(13)17/h3-8H,1,9-10H2,2H3
InChIKeyCNNXKAMUJAMRBT-UHFFFAOYSA-N
MW384.73 g/mol
LogP5.30
Rot. Bonds5

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

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide (PubChem CID 107982446) 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]-3-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
PubChem CID107982446
Molecular FormulaC16H15BrClNOS
Molecular Weight384.73 g/mol
Exact Mass382.97
IUPAC Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(C)c1Br
InChIInChI=1S/C16H15BrClNOS/c1-3-9-19(10-12-7-8-14(18)21-12)16(20)13-6-4-5-11(2)15(13)17/h3-8H,1,9-10H2,2H3
InChIKeyCNNXKAMUJAMRBT-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]-5-methyl-N-prop-2-enylbenzamide
CID 81109883
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 60646068
N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide
CID 9087398
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-N-prop-2-enyl-1H-pyridine-2-carboxamide
CID 107362754
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-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 107952045
N-[(5-chlorothiophen-2-yl)methyl]-2-piperidin-1-yl-N-prop-2-enylpyridine-3-carboxamide
CID 55756311

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide (CID 107982446) is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide?
The InChIKey is CNNXKAMUJAMRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNOS/c1-3-9-19(10-12-7-8-14(18)21-12)16(20)13-6-4-5-11(2)15(13)17/h3-8H,1,9-10H2,2H3.
What are the key properties of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide?
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-3-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]-3-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 107982446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).